Summary

IMPPAT Phytochemical identifier: IMPHY005360

Phytochemical name: Aristolactam BII

Synonymous chemical names:
cepharanone b

External chemical identifiers:
CID:162739, ChEMBL:CHEMBL226772, ZINC:ZINC000006017925, MolPort-035-705-678

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1c1ccccc1cc3NC2=O

InChI:
InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19)

InChIKey:
YHQIYHDLBZXUON-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6cccccc6cc%10NC%13=O

Functional groups:
cNC(c)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3cccc1c23

Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3CCCC1C23

Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aristolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.809

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Chemical structure download