Summary

IMPPAT Phytochemical identifier: IMPHY004098

Phytochemical name: Crocetin gentiobiosylglucosyl ester

Synonymous chemical names:
crocetin- (β-d-gentiobiosyl)-β-d-glucosyl) ester, crocetin-(beta-d-gentiobiosyl)-(beta-d-glucosyl) ester, crocin 2, crocin-2, crocin-2 (β-monogentiobioside-β-d-monoglycosidic ester of α-crocetin)

External chemical identifiers:
CID:9940690, ChEMBL:CHEMBL2311863, ChEBI:62771, ZINC:ZINC000252441625, FDASRS:ZF2MOD2N6Y, SureChEMBL:SCHEMBL15726728, MolPort-020-005-860

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Chemical structure information

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

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

InChIKey:
CZSBHMFVVLYIQQ-DRVLGOCHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(/C=C/C=C(C)C(=O)O[C@@H](C)OC)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H](C)OC, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Miscellaneous apocarotenoids

NP-Likeness score: 1.327

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Chemical structure download