Summary

IMPPAT Phytochemical identifier: IMPHY002117

Phytochemical name: Cassameridine

Synonymous chemical names:
cassameridine

External chemical identifiers:
CID:12302502, ChEBI:132894

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Chemical structure information

SMILES:
O=C1c2cc3OCOc3cc2-c2c3c1nccc3cc1c2OCO1

InChI:
InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2

InChIKey:
ANNPRBPTCAXMQI-UHFFFAOYSA-N

DeepSMILES:
O=CcccOCOc5cc9-ccc%13nccc6ccc%10OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3

Scaffold Graph/Node level:
OC1C2CC3OCOC3CC2C2C3OCOC3CC3CCNC1C32

Scaffold Graph level:
CC1C2CC3CCCC3CC2C2C3CCCC3CC3CCCC1C32

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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: 1.157

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Chemical structure download