Summary

IMPPAT Phytochemical identifier: IMPHY002471

Phytochemical name: Crocin-4

Synonymous chemical names:
crocin-4, crocin-4 (β-d-monoglucosidic ester of monomethyl α-crocetin)

External chemical identifiers:
CID:101606290, ZINC:ZINC000095910231

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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)OC)C)C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1

InChIKey:
ATQIQIBBBWQWOT-OMNKTTJZSA-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)OC)))C)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.918

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Chemical structure download