Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010796

Phytochemical name: Norcepharadione B

Synonymous chemical names:
norcepharadione b, Norcepharadione B

External chemical identifiers:
CID:CID_189168, ChEMBL:CHEMBL227414, ZINC:ZINC000006017923, MolPort-035-705-677

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Chemical structure information

SMILES:
COc1cc2C(=O)C(=O)Nc3c2c(c1OC)c1ccccc1c3

InChI:
InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)

InChIKey:
BAGGDUOPTSQTHD-UHFFFAOYSA-N

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

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

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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: 0.925

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Chemical structure download