Summary

IMPPAT Phytochemical identifier: IMPHY009661

Phytochemical name: Arnebinone

Synonymous chemical names:
arnebinone

External chemical identifiers:
CID:135906, ChEBI:2828

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C2=C(C1=O)C(CCC2(C)C=C)C(=C)C

InChI:
InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3

InChIKey:
OXNJGMNJOVOFOW-UHFFFAOYSA-N

DeepSMILES:
COC=COC))C=O)C=CC6=O))CCCC6C)C=C)))))C=C)C

Functional groups:
C=C(C)C, C=CC, COC1=C(OC)C(=O)C(C)=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C2=C1CCCC2

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.386

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Chemical structure download