Summary

IMPPAT Phytochemical identifier: IMPHY014389

Phytochemical name: Sophocarpidine

Synonymous chemical names:
oxysophocarpine

External chemical identifiers:
CID:24721085, ZINC:ZINC000238809353, FDASRS:58BVU7200M, MolPort-027-720-641

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Chemical structure information

SMILES:
O=C1C=CC[C@H]2N1C[C@@H]1CCC[N@@+]3([C@@H]1[C@@H]2CCC3)[O-]

InChI:
InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1

InChIKey:
QMGGMESMCJCABO-JARXUMMXSA-N

DeepSMILES:
O=CC=CC[C@H]N6C[C@@H]CCC[N@@+][C@@H]6[C@@H]%10CCC6)))))[O-]

Functional groups:
CN1CCC=CC1=O, C[N@+](C)(C)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2C3CCC[NH+]4CCCC(CN12)C34

Scaffold Graph/Node level:
OC1CCCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph level:
CC1CCCC2C1CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Matrine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.395

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Chemical structure download