Summary

IMPPAT Phytochemical identifier: IMPHY016713

Phytochemical name: Isovelleral

Synonymous chemical names:
isovelleral

External chemical identifiers:
CID:37839, ChEMBL:CHEMBL518292, ChEBI:6070, ZINC:ZINC000004098278, FDASRS:475W04BXJ7, SureChEMBL:SCHEMBL15159483

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Chemical structure information

SMILES:
O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C

InChI:
InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1

InChIKey:
PJAAESPGJOSQGZ-DZGBDDFRSA-N

DeepSMILES:
O=CC=C[C@@H]CCC[C@@H]5[C@@][C@@]9C=O))C3))C))))C)C

Functional groups:
CC(C=O)=CC, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C2CCCC12

Scaffold Graph/Node level:
C1CC2CCC3CC3C2C1

Scaffold Graph level:
C1CC2CCC3CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Marasmane sesquiterpenoids

NP-Likeness score: 2.898

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Chemical structure download