Summary

IMPPAT Phytochemical identifier: IMPHY001591

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

Synonymous chemical names:
heyneanine

External chemical identifiers:
CID:15559731

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Chemical structure information

SMILES:
COC(=O)[C@@]12CC3CN(C1[C@@H](C3)C(O)C)CCc1c2[nH]c2c1cccc2

InChI:
InChI=1S/C21H26N2O3/c1-12(24)16-9-13-10-21(20(25)26-2)18-15(7-8-23(11-13)19(16)21)14-5-3-4-6-17(14)22-18/h3-6,12-13,16,19,22,24H,7-11H2,1-2H3/t12?,13?,16-,19?,21+/m0/s1

InChIKey:
VGDQBNXQAOYMPS-ZQFJMYSCSA-N

DeepSMILES:
COC=O)[C@@]CCCNC6[C@@H]C6)CO)C))))CCcc9[nH]cc5cccc6

Functional groups:
CN(C)C, CO, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2

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: 1.68

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Chemical structure download