Summary

IMPPAT Phytochemical identifier: IMPHY003101

Phytochemical name: Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-

Synonymous chemical names:
corynantheine

External chemical identifiers:
CID:3000320, ZINC:ZINC000085909641, SureChEMBL:SCHEMBL3084853, MolPort-039-338-502

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Chemical structure information

SMILES:
CO/C=C(/[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)C(=O)OC

InChI:
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m0/s1

InChIKey:
TZUGIFAYWNNSAO-CPHCKLLXSA-N

DeepSMILES:
CO/C=C/[C@H]C[C@@H]NC[C@@H]6C=C))))CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC

Functional groups:
C=CC, CN(C)C, CO/C=C(/C)C(=O)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CCCCN1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.531

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Chemical structure download