Capsanthin
Representations & DB's id
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| ChEBI: | CHEBI:3375 | |
|---|---|---|
| ChEMBL: | CHEMBL1519371 | |
| PubChem: | 5281228 | |
| IUPAC: | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one | |
| Standard InChI: | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 | |
| Standard InChI Key: | VYIRVAXUEZSDNC-RDJLEWNRSA-N | |
| SMILES: | C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C | |
Molecular propeties
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| AlogP: | 9.81 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 11 | |
| Number of rings: | 2 | |
| Molecular Weight: | 584.42 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.475 | |
| Number of carbons: | 40 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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