Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011908

Phytochemical name: Atheroline

Synonymous chemical names:
atheroline, Atheroline

External chemical identifiers:
CID:CID_21222

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)cc4c3c(C(=O)c2cc1O)ncc4

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/h4-8,21H,1-3H3

InChIKey:
VITQCDLNBVTCJS-UHFFFAOYSA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6cC=O)c%10cc%14O)))))ncc6

Functional groups:
cOC, cC(=O)c, cO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2cccc3ccnc1c23

Scaffold Graph/Node level:
OC1C2CCCCC2C2CCCC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2CCCC3CCCC1C32

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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, Isoquinoline alkaloids

NP-Likeness score: 1.321

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Chemical structure download