Summary

IMPPAT Phytochemical identifier: IMPHY009613

Phytochemical name: Apo-12'-violaxanthal

Synonymous chemical names:
12'-apoviolaxanthal, apo-12'-violaxanthal

External chemical identifiers:
CID:131751642, ChEBI:171885

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Chemical structure information

SMILES:
O=C/C(=CC=CC=C(C=CC=C(/C=C/C12OC2(C)CC(CC1(C)C)O)C)/C)/C

InChI:
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

InChIKey:
CAXVJDRXJFKYQP-RXCALXPUSA-N

DeepSMILES:
O=C/C=CC=CC=CC=CC=C/C=C/COC3C)CCCC7C)C)))O))))))))C)))))/C))))))/C

Functional groups:
C/C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)C=CC1(C)OC1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2OC2C1

Scaffold Graph/Node level:
C1CCC2OC2C1

Scaffold Graph level:
C1CCC2CC2C1

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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: Apocarotenoids (β-)

NP-Likeness score: 2.674

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Chemical structure download