Crocetin(Beta-D-Glucosyl)(Beta-Gentiobiosyl)Ester
Representations & DB's id
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| ChEBI: | CHEBI:62771 | |
|---|---|---|
| ChEMBL: | CHEMBL2311863 | |
| PubChem: | 9940690 | |
| IUPAC: | 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | |
| Standard InChI: | InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 | |
| Standard InChI Key: | CZSBHMFVVLYIQQ-DRVLGOCHSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -3.05 | |
|---|---|---|
| Hydrogen bonds acceptors: | 19 | |
| Hydrogen bonds donors: | 11 | |
| Rotatable bonds: | 15 | |
| Number of rings: | 3 | |
| Molecular Weight: | 814.33 | |
| Topological polar surface area: | 312 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.579 | |
| Number of carbons: | 38 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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