Summary

IMPPAT Phytochemical identifier: IMPHY013711

Phytochemical name: 7-Chloro-6-demethylcepharadione B

Synonymous chemical names:
7-chloro-6-demethylcepharadione b

External chemical identifiers:
CID:131752718, ZINC:ZINC000013385026

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Chemical structure information

SMILES:
COc1cc2C(=O)C(=O)Nc3c2c(c1OC)c1ccccc1c3Cl

InChI:
InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22)

InChIKey:
DBNFUUYMTAGFDM-UHFFFAOYSA-N

DeepSMILES:
COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10Cl

Functional groups:
cCl, cNC(=O)C(c)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3cccc(c23)C1=O

Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3CCCC(C1O)C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC(C1C)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

ClassyFire Subclass: 4,5-dioxoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.637

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Chemical structure download