Summary

IMPPAT Phytochemical identifier: IMPHY009288

Phytochemical name: Palmatrubine

Synonymous chemical names:
palmatrubine

External chemical identifiers:
CID:10547386, ChEMBL:CHEMBL3139798, ZINC:ZINC000014636433, SureChEMBL:SCHEMBL12904353, MolPort-039-339-181

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(O)c(cc1)OC

InChI:
InChI=1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1

InChIKey:
QBUIDYLGKMWNEA-UHFFFAOYSA-O

DeepSMILES:
COcccCC[n+]c-c6cc%10OC)))))cccc6)cO)ccc6))OC

Functional groups:
cO, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.278

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Chemical structure download