Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006698

Phytochemical name: Grandirubrine

Synonymous chemical names:
Grandirubrine, grandirubrine

External chemical identifiers:
CID:CID_630768

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Chemical structure information

SMILES:
COc1c2-c3ccc(c(=O)cc3-c3c2c(c(c1OC)OC)ccn3)O

InChI:
InChI=1S/C19H15NO5/c1-23-17-10-6-7-20-16-11-8-13(22)12(21)5-4-9(11)15(14(10)16)18(24-2)19(17)25-3/h4-8H,1-3H3,(H,21,22)

InChIKey:
SKNSHDGCCINVFT-UHFFFAOYSA-N

DeepSMILES:
COcc-ccccc=O)cc7-cc%10ccc%14OC)))OC)))ccn6)))))))))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: 1.318

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Chemical structure download