Summary

IMPPAT Phytochemical identifier: IMPHY009920

Phytochemical name: Dicrocin

Synonymous chemical names:
crocetin-di (β-d-glucosyl) ester

External chemical identifiers:
CID:25244294, ChEBI:62768, ZINC:ZINC000085552244, FDASRS:8PF1UU481E

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1

InChIKey:
QBZWPZHDUZGTLS-IIDMIUPYSA-N

DeepSMILES:
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

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

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Molecular scaffolds

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

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

Scaffold Graph level:
CC(CCCCCCCCCCCCCCC(C)CC1CCCCC1)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: 1.41

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Chemical structure download