Summary

IMPPAT Phytochemical identifier: IMPHY014573

Phytochemical name: 20-Hydroxydihydrorankinidine

Synonymous chemical names:
20-hydroxydihydrorankinidine

External chemical identifiers:
CID:101606432, ZINC:ZINC000238747168

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC[C@@]([C@@H]3C[C@H]2OC[C@H]13)(O)CC

InChI:
InChI=1S/C20H26N2O4/c1-3-19(24)11-21-15-9-20(17-8-14(19)12(15)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)23/h4-7,12,14-15,17,21,24H,3,8-11H2,1-2H3/t12-,14+,15-,17+,19-,20-/m0/s1

InChIKey:
NMAOILPRGBGTEA-SJBBDNDTSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]NC[C@@][C@@H]C[C@H]9OC[C@H]%106))))))O)CC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NCCC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCCC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCCC3CC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 2.327

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Chemical structure download