Summary

IMPPAT Phytochemical identifier: IMPHY008928

Phytochemical name: 13-Oxocryptopine

Synonymous chemical names:
13-oxocryptopine

External chemical identifiers:
CID:131751339, ZINC:ZINC000013411454

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN(C)Cc1c(C(=O)C2=O)ccc2c1OCO2

InChI:
InChI=1S/C21H21NO6/c1-22-7-6-12-8-17(25-2)18(26-3)9-14(12)20(24)19(23)13-4-5-16-21(15(13)10-22)28-11-27-16/h4-5,8-9H,6-7,10-11H2,1-3H3

InChIKey:
UFCVPEFVGGMGSE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCNC)CccC=O)C%10=O)))cccc6OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)c2ccc3c(c2CNCCc2ccccc21)OCO3

Scaffold Graph/Node level:
OC1C(O)C2CCC3OCOC3C2CNCCC2CCCCC21

Scaffold Graph level:
CC1C(C)C2CCC3CCCC3C2CCCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protopine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protopine alkaloids

NP-Likeness score: 0.548

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Chemical structure download