Summary

IMPPAT Phytochemical identifier: IMPHY002118

Phytochemical name: Cassamedine

Synonymous chemical names:
alkaloids-cassamedine, cassamedine

External chemical identifiers:
CID:12302501

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Chemical structure information

SMILES:
COc1c2OCOc2c2-c3cc4OCOc4cc3C(=O)c3c2c1ccn3

InChI:
InChI=1S/C19H11NO6/c1-22-17-8-2-3-20-15-13(8)14(18-19(17)26-7-25-18)9-4-11-12(24-6-23-11)5-10(9)16(15)21/h2-5H,6-7H2,1H3

InChIKey:
DQFLZSJFIQYSGC-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5c-cccOCOc5cc9C=O)cc%13c%20ccn6

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

NP-Likeness score: 1.318

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Chemical structure download