Summary

IMPPAT Phytochemical identifier: IMPHY007645

Phytochemical name: Atheroline

Synonymous chemical names:
atheroline

External chemical identifiers:
CID:5360043

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Chemical structure information

SMILES:
COC1=Cc2c3c(OC)c(OC)cc4c3=c(c(=O)c2=CC1=O)[nH]cc4

InChI:
InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,20H,1-3H3

InChIKey:
AEMFUIANPMSGQQ-UHFFFAOYSA-N

DeepSMILES:
COC=CcccOC))cOC))ccc6=cc=O)c%10=CC%14=O)))))[nH]cc6

Functional groups:
c=O, cC=C(OC)C(C)=O, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c(c(=O)c3[nH]ccc4cccc2c4=3)=C1

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)C1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCC2C(C1)C(C)C1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.01

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Chemical structure download