Summary

IMPPAT Phytochemical identifier: IMPHY003406

Phytochemical name: 3-Hydroxy-16-methoxy-2,3-dihydrotabersonine

Synonymous chemical names:
16-methoxy-2,3-dihydro-3-hydroxytabersonine

External chemical identifiers:
CID:440391, ChEBI:18430, ZINC:ZINC000004096464

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Chemical structure information

SMILES:
COc1ccc2c(c1)N[C@@H]1[C@@]32CCN2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2

InChI:
InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1

InChIKey:
MLIQIRKAHMVCDD-MMGCJVFTSA-N

DeepSMILES:
COcccccc6)N[C@@H][C@]5CCN[C@H]5[C@@]C[C@]9O)C=O)OC)))))CC))C=CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CCN(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: 1.892

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Chemical structure download