Summary

IMPPAT Phytochemical identifier: IMPHY003328

Phytochemical name: Cepharadione B

Synonymous chemical names:
cepharadione b

External chemical identifiers:
CID:189151, ChEMBL:CHEMBL396085, MolPort-044-754-189

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Chemical structure information

SMILES:
COc1cc2C(=O)C(=O)N(c3c2c(c1OC)c1ccccc1c3)C

InChI:
InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3

InChIKey:
AFKGBLKLNRDQFN-UHFFFAOYSA-N

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

Functional groups:
cC(=O)C(=O)N(c)C, 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: 0.753

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Chemical structure download