Summary

IMPPAT Phytochemical identifier: IMPHY003059

Phytochemical name: Carpoxidine

Synonymous chemical names:
(-)ophiocarpine n-oxide, carpoxidine

External chemical identifiers:
CID:3085347

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C[N+]1([O-])CCc3c(C1C2O)cc1c(c3)OCO1

InChI:
InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3

InChIKey:
OAZLDYLMBSFNAY-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6C[N+][O-])CCccC6C%10O)))cccc6)OCO5

Functional groups:
CO, C[N+](C)(C)[O-], c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3cc4c(cc3CC[NH+]1C2)OCO4

Scaffold Graph/Node level:
C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CC5CCCC5CC43)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: 1.706

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Chemical structure download