Canonicalized SMILES
stringlengths 1
839
| Canonicalized Flavor
stringclasses 5
values | Original Labels
stringlengths 4
212
| Source
stringclasses 5
values |
|---|---|---|---|
O=C(Nc1ncc([N+](=O)[O-])s1)c1sc(Cl)c(Cl)c1Cl | sour | 2 < pKa < 7 | scifinder |
O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] | undefined | odorless | flavor_db |
COc1cc(CC(O)C(=O)O)cc(OC)c1O | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)[O+]2OP2(=O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
COC(=O)c1cc(NC(C)(C)C)c(C(=O)Nc2cccc3cccnc23)c(NC(C)(C)C)c1 | sour | 2 < pKa < 7 | scifinder |
CC(C)(C)OC(=O)NC(CSc1ccc2ccccc2c1)C(=O)O | sour | 2 < pKa < 7 | scifinder |
CCOc1cc(C=O)ccc1OC(=O)C(C)C | sweet | chocolate, vanilla, sweet, creamy, milk | flavor_db |
COc1ccc(-c2cc(=O)c3c(OC)cc(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1OC | sweet | sweet-like | flavor_db |
OCC1OC(CO)(OC2OC(COO)C(O)C(O)C2O)C(O)C1O.[Ca] | sweet | sweet-like | flavor_db |
CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O | sweet | sweet | flavor_db |
[B]P(=O)(OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O)OP(=O)(O)OP(=O)(O)O | sweet | sweet-like | flavor_db |
CC(C)(C)Oc1ccc(NC(N)=O)cc1 | sweet | sweet-like | flavor_db |
CCN(CC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1 | sweet | sweet | flavor_db |
C=C1CCC2C(=C)C(=O)OC2C=C(C)C(O)CC1O | bitter | bitter | phytocompounds_db |
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3o2)ccc1OC1OC(CO)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
CCC(C)C(=O)OC(C)C | sweet | pineapple, ethereal, oily, sweet, fruity, tropical, green | flavor_db |
CCC(C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)C(CC=C(C)C)C1=O | bitter | bitter | phytocompounds_db |
CCCCOC1C([O-])OC(CO)C(O)C1O | sweet | sweet | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1(O)P(=O)(O)O | sweet | sweet-like | flavor_db |
O=C(C=Cc1ccc(O)c(O)c1)Nc1ccc(O)cc1C(=O)O | bitter | Bitterness, Bitter | chemtastes_db |
CCOP(=O)([O-])NC1C(CO)OC(n2cnc3c(N)ncnc32)C1O | sweet | sweet-like | flavor_db |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O | sweet | sweet | flavor_db |
O.O.OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C1=CCCC2C3(C)CC(c4ccoc4)OC(=O)C3CC(OC3OC(CO)C(O)C(O)C3O)C12C | bitter | bitter | phytocompounds_db |
CC1OC(Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc(O)c2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O | sweet | sweet-like | flavor_db |
COc1cc(C=CCC2(O)C(O)C(CO)OC(Oc3cc(OC4OC(C)C(O)C(O)C4O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c34)C2O)ccc1O | sweet | sweet-like | flavor_db |
OCCCCC(O)CO | sweet | sweet | flavor_db |
CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O | sweet | sweet | flavor_db |
C[Ge](C)(C)CCCCOCC1OC(O)C(O)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)[O-].[K+] | sweet | sweet | flavor_db |
c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)cc(-c4ccc5ccccc5c4)nc23)cc1 | sour | 2 < pKa < 7 | scifinder |
O=CC(O)C(O)C(O)C(O)C(=O)[O-].[H+] | sweet | sweet | flavor_db |
Nc1ccccc1C(O)c1ccccc1 | sour | 2 < pKa < 7 | scifinder |
COCC1OC(O)C(OC)C(OC)C1OC | sweet | sweet | flavor_db |
COc1c(O)c(OC)c2oc(-c3cc(O)ccc3OC3OC(CO)C(O)C(O)C3O)cc(=O)c2c1O | sweet | sweet-like | flavor_db |
CSCC=O | undefined | mustard, sulfurous, garlic, onion, vegetable, potato, nutty | flavor_db |
[Na+].[Na+].[O-][P+]([O-])([O-])Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | sweet | sweet-like | flavor_db |
COc1cc(O)c2c(=O)cc(-c3cc(O)c(OC)cc3OC)oc2c1 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OO[P+](=O)OO[P+](=O)O)C(O)C1O | sweet | sweet-like | flavor_db |
CCCOC1(CO)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | sweet | sweet-like | flavor_db |
CC(C)(C)c1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C(C)(C)C)c1 | sour | 2 < pKa < 7 | scifinder |
O=Cc1cc(O)c2c(O)cccc2c1 | sour | 2 < pKa < 7 | scifinder |
N#Cc1ccc(NC(=O)NCC(=O)O)cc1 | sweet | Sweetness, Sweet | chemtastes_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC1O.[Li] | sweet | sweet-like | flavor_db |
OCC1OC(OC2(O)C(O)C(O)OC(CO)C2O)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
OCC1CC(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)O1 | sweet | sweet | flavor_db |
CCCCCCCCCCOC1C(CO)OC(O)C(O)C1O | sweet | sweet | flavor_db |
O=S(=O)([O-])Nc1ccc(N2CCOCC2)cc1.[Na+] | sweet | Sweetness, Non-sweet/Sweet; Sweet(2) | chemtastes_db |
CCOC(=O)CCC(C)C | undefined | fruit, fruity | flavor_db |
CCCCCCCCCCC1OC(C(CCC(OCOC)C2CCC(CO)O2)OCOC)CCC1OCOC | sweet | sweet | flavor_db |
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)O | sweet | sweet | flavor_db |
CC(C)C(=O)C(=O)O | undefined | fruity | flavor_db |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(=O)C(O)C(O)C(O)C(O)C(=O)O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CC1C(=O)C23CC1CC(O)C2C12COC(O)C1C(C)(C)CCC2OC3=O | bitter | Bitterness, Bitter | chemtastes_db |
CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O | sweet | sweet | flavor_db |
O=C(O)C(=O)CO | sour | sour, cabbage, radish | flavor_db |
COC1OC(C(=O)[O-])C(OC2OC(C(=O)[O-])C(OC)C(O)C2O)C(O)C1O | undefined | odorless | flavor_db |
O=C(O)Cc1ccc(O)c(O)c1 | sour | 2 < pKa < 7 | scifinder |
CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O | sweet | sweet | flavor_db |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1OC)OC | sweet | sweet | flavor_db |
CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O | sweet | sweet-like | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])O)C(O)C1O.[K+] | sweet | sweet-like | flavor_db |
CC(=CCO)COC1OC(CO)C(O)C(OC(=O)Cc2ccc(O)cc2)C1OC(=O)Cc1ccc(O)c(O)c1 | bitter | bitter | phytocompounds_db |
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5OS(=O)(=O)[O-])CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3.[Na+] | sweet | sweet-like | flavor_db |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)ON)C(O)C(OC7OC(C(=O)ON)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | sweet | sweet-like | flavor_db |
CCOC1OC(C(O)(O)CO)C(O)C1OC | sweet | sweet | flavor_db |
O=C(CO)C(O)C(O)C(O)CO.[Zr] | sweet | sweet-like | flavor_db |
CCCCCC1OC(C)C(C)O1 | sweet | fatty, sweet, green | flavor_db |
Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | bitter | Bitterness, Bitter | chemtastes_db |
[B-]P(=O)(OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)OP(=O)(O)OP(=O)(O)O.[NH4+] | sweet | sweet-like | flavor_db |
CCCCCCCCCCCC | undefined | alkane | flavor_db |
CC(C)COC1C(O)OC(CO)C(O)C1O | sweet | sweet | flavor_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)(C)N.Cl | sweet | sweet-like | flavor_db |
O=C1c2ccccc2S(=O)(=O)N1C(=O)N1C(=O)c2ccccc2S1(=O)=O | sweet | sweet | flavor_db |
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O | sweet | sweet | flavor_db |
CCc1cc(O)c(C(=O)CCc2ccc3c(c2)OCCO3)c(OC2OC(CO)C(O)C(O)C2O)c1 | sweet | sweet-like | flavor_db |
O=C1C=C2C=CC3CC2(O1)C1CCCCN1O3 | sour | 2 < pKa < 7 | scifinder |
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | sweet | sweet-like | flavor_db |
CCC(C)C1N=C(C)C(C)S1 | umami | spicy, vegetable, meaty | flavor_db |
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])[O-])C(O)C1O.O.O.O.O.O.O.[Na+].[Na+] | sweet | sweet-like | flavor_db |
COC1(CO)OC(CO)C(O)C(O)C1O | sweet | sweet | flavor_db |
CC=C(C)C(=O)OC1CC2C(CC=C3CC(O)CCC32C)C2(O)CCC(C(C)=O)C12C | bitter | Bitterness, Bitter | chemtastes_db |
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)Nc1ccc([N+](=O)[O-])cc1 | sweet | Sweetness, Sweet | chemtastes_db |
COc1ccc(CCc2ccccc2)cc1O | sweet | Sweetness, Sweet | chemtastes_db |
CON=C1CNCC1CNC(=O)OC(C)(C)C | sour | 2 < pKa < 7 | scifinder |
C1CCSC1 | undefined | cabbage | flavor_db |
CC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 | sour | 2 < pKa < 7 | scifinder |
COc1cc(C=CC(=O)Nc2ccccc2C(=O)O)cc(OC)c1O | bitter | Bitterness, Bitter | chemtastes_db |
O=C1NS(=O)(=O)c2ccccc21.[Ca+2].[Na+] | sweet | sweet | flavor_db |
CCC1=COS(=O)(=O)[N-]C1=O.[Na+] | sweet | Sweetness, Sweet | chemtastes_db |
[N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(COP(=O)([O-])[O-])C(O)C1O | sweet | sweet-like | flavor_db |
COc1ccc(C2OC(=O)c3ccccc32)cc1 | undefined | Tastelessness, Tasteless | chemtastes_db |
O=CSCc1ccco1 | undefined | butterscotch, sulfurous, tropica, coffee, horseradish, nutty | flavor_db |
COC(C)C1=CCC(C)=CC1 | sweet | Sweetness, Sweet | chemtastes_db |
CCCCN(C(C)O)C(C)O.Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O | sweet | sweet-like | flavor_db |
O=C(CC(O)CO)C(O)CO | sweet | sweet | flavor_db |
CC(C)=CCc1c(O)c(O)c(O)c2c1OC(C)(C)CC2=O | bitter | Bitterness, Bitter | chemtastes_db |
OCC(O)C(O)C(O)C(COBr)OBr | sweet | sweet | flavor_db |
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12.Cl | bitter | Bitterness, Bitter | chemtastes_db |
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C3 | sweet | sweet-like | flavor_db |
End of preview. Expand
in Dataset Viewer.
FartDB
Composite dataset of 31,483 molecules and their taste (sweet, bitter, umami, sour, salty, miscellaneous).
Dataset Details
Dataset Description
- Curated by: Fart Labs
- License: [More Information Needed]
Dataset Sources
Gradinaru Teodora-Cristiana, Madalina Petran, Dorin Dragos, and Marilena Gilca. "PlantMolecularTasteDB: A Database of Taste Active Phytochemicals." Frontiers in Pharmacology 2022; 12:3804. doi: 10.3389/fphar.2021.751712
Neelansh Garg†, Apuroop Sethupathy†, Rudraksh Tuwani†, Rakhi NK†, Shubham Dokania†, Arvind Iyer†, Ayushi Gupta†, Shubhra Agrawal†, Navjot Singh†, Shubham Shukla†, Kriti Kathuria†, Rahul Badhwar, Rakesh Kanji, Anupam Jain, Avneet Kaur, Rashmi Nagpal, and Ganesh Bagler*, "FlavorDB: A database of flavor molecules," Nucleic Acids Research, gkx957, (2017). †Equal contribution *Corresponding Author
Rojas, C., Ballabio, D., Pacheco Sarmiento, K., Pacheco Jaramillo, E., Mendoza, M., & García, F. (2021). ChemTastesDB: A Curated Database of Molecular Tastants (1.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5747393
Uses
Direct Use
[More Information Needed]
Out-of-Scope Use
[More Information Needed]
Dataset Structure
[More Information Needed]
Dataset Creation
Curation Rationale
[More Information Needed]
Source Data
Data Collection and Processing
[More Information Needed]
Who are the source data producers?
[More Information Needed]
Annotations [optional]
Annotation process
[More Information Needed]
Who are the annotators?
[More Information Needed]
Personal and Sensitive Information
[More Information Needed]
Bias, Risks, and Limitations
[More Information Needed]
Recommendations
Users should be made aware of the risks, biases and limitations of the dataset. More information needed for further recommendations.
Citation [optional]
BibTeX:
[More Information Needed]
APA:
[More Information Needed]
Glossary [optional]
[More Information Needed]
More Information [optional]
[More Information Needed]
Dataset Card Authors [optional]
[More Information Needed]
Dataset Card Contact
[More Information Needed]
- Downloads last month
- 22