Summary

IMPPAT Phytochemical identifier: IMPHY006623

Phytochemical name: Vandrikidine

Synonymous chemical names:
19- acetoxy-11- hydroxytabersonine, 19-acetoxy-11-hydroxytabersonine

External chemical identifiers:
CID:70691524, ChEMBL:CHEMBL2011513, ZINC:ZINC000084615182, MolPort-035-705-680

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Chemical structure information

SMILES:
COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)[C@H](O)C)C(=O)OC

InChI:
InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1

InChIKey:
ASAFZNAXYPDIJR-MCLJMYSDSA-N

DeepSMILES:
COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))[C@H]O)C))))C=O)OC

Functional groups:
CC=CC, CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.253

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Chemical structure download