Summary

IMPPAT Phytochemical identifier: IMPHY001247

Phytochemical name: beta-D-glucosyl crocetin

Synonymous chemical names:
crocetin -di-(beta-d-glucosyl) ester, mono-beta-d-glucosyl ester of crocetin

External chemical identifiers:
CID:10368299, ChEBI:62765, ZINC:ZINC000087528079, SureChEMBL:SCHEMBL19513742

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

InChI:
InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1

InChIKey:
ZVGODNZUEWDIPM-YXRLTKITSA-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)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(/C=C/C=C(C)C(=O)O)=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:
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: 2.057

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Chemical structure download