Summary

IMPPAT Phytochemical identifier: IMPHY007819

Phytochemical name: methyl (1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4,6,8-tetraene-1-carboxylate

Synonymous chemical names:
coronaridine hydroxyindolenine, coronaridine-hydroxyindolenine

External chemical identifiers:
CID:101286287, ZINC:ZINC000238765648

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Chemical structure information

SMILES:
CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)C1=Nc2c([C@]1(CC3)O)cccc2

InChI:
InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14+,17+,20+,21+/m1/s1

InChIKey:
PEBWIYPIKTWOBT-VKOMNXFXSA-N

DeepSMILES:
CC[C@H]C[C@H]CN[C@@H]6[C@]C6)C=O)OC)))C=Ncc[C@]5CC%10))O))cccc6

Functional groups:
CN(C)C, CO, COC(C)=O, cN=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)N=C1C2CCN2CC3CCC2C1C3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ibogan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Iboga type

NP-Likeness score: 2.157

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Chemical structure download