Summary

IMPPAT Phytochemical identifier: IMPHY014741

Phytochemical name: 19(R)-Heyneanine

Synonymous chemical names:
19-epi-voacristine

External chemical identifiers:
CID:44566753, ChEMBL:CHEMBL512646, ZINC:ZINC000101370595

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Chemical structure information

SMILES:
COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC

InChI:
InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,20+,22-/m1/s1

InChIKey:
OYMQKBZMKFJPMH-WRGQPFOFSA-N

DeepSMILES:
COC=O)[C@@]C[C@H]CN[C@H]6[C@H]C6)[C@H]O)C))))CCcc9[nH]cc5cccc6))OC

Functional groups:
CN(C)C, CO, COC(C)=O, cOC, 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: 1.521

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Chemical structure download