Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006697

Phytochemical name: Pareirubrines b

Synonymous chemical names:
pareirubrines b, Pareirubrines B

External chemical identifiers:
CID:CID_160367

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1ccc(c(=O)cc1-c3ncc2)O

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

InChIKey:
PIHFTDWSUXZRDI-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6-ccccc=O)cc7-c%10ncc%14)))))))O

Functional groups:
cOC, c=O, cnc, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2c(c1)-c1nccc3cccc-2c13

Scaffold Graph/Node level:
OC1CCCC2C(C1)C1NCCC3CCCC2C31

Scaffold Graph level:
CC1CCCC2C(C1)C1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.25

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Chemical structure download