Summary

IMPPAT Phytochemical identifier: IMPHY012985

Phytochemical name: Verrucarol

Synonymous chemical names:
verrucarol

External chemical identifiers:
CID:10038552, ChEMBL:CHEMBL504718, ZINC:ZINC000005767450, FDASRS:4FAZ232G4J

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Chemical structure information

SMILES:
C[C@@]12[C@H](O)C[C@H]([C@]32CO3)O[C@H]2[C@]1(CO)CCC(=C2)C

InChI:
InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1

InChIKey:
ZSRVBNXAPSQDFY-OJVARPOJSA-N

DeepSMILES:
C[C@][C@H]O)C[C@H][C@@]5CO3)))O[C@H][C@]7CO))CCC=C6)C

Functional groups:
CC(C)=CC, CO, COC, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OC3CCC(C2CC1)C31CO1

Scaffold Graph/Node level:
C1CCC2C(C1)OC1CCC2C12CO2

Scaffold Graph level:
C1CCC2C(C1)CC1CCC2C12CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Trichothecane sesquiterpenoids

NP-Likeness score: 3.927

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Chemical structure download