Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008960

Phytochemical name: Vernoflexuoside

Synonymous chemical names:
Vernoflexuoside, glucozaluzanin c, Glucozaluzanin C, vernoflexuoside

External chemical identifiers:
CID:CID_442320, ChEMBL:CHEMBL490212, ChEBI:CHEBI:9962, ZINC:ZINC000004098208, FDASRS:56HA3QTL3C, SureChEMBL:SCHEMBL1644624

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1

InChIKey:
OIOLZODVFMMERF-GHSWTDDMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, C=C(C)C, C=C1CCOC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.145

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Chemical structure download