Summary

IMPPAT Phytochemical identifier: IMPHY003211

Phytochemical name: Oxostephanine

Synonymous chemical names:
oxostephanine

External chemical identifiers:
CID:343547, ChEMBL:CHEMBL521933, ZINC:ZINC000001592858

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Chemical structure information

SMILES:
COc1cccc2-c3c4c(C(=O)c12)nccc4cc1c3OCO1

InChI:
InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3

InChIKey:
HPWGRUBQQWPQKG-UHFFFAOYSA-N

DeepSMILES:
COccccc-cccC=O)c%106))nccc6ccc%10OCO5

Functional groups:
c1cOCO1, cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3

Scaffold Graph/Node level:
OC1C2CCCCC2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CCCCC2C2C3CCCC3CC3CCCC1C32

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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: 1.187

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Chemical structure download