Summary

IMPPAT Phytochemical identifier: IMPHY012335

Phytochemical name: 14beta-Hydroxygelsedine

Synonymous chemical names:
14-hydroxygelsedine, 14β-hydroxy gelsedine

External chemical identifiers:
CID:126023

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Chemical structure information

SMILES:
CCC1NC2C3C1C(O)C(C1(C2)c2ccccc2N(C1=O)OC)OC3

InChI:
InChI=1S/C19H24N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3

InChIKey:
VUCHHGHARFHJBQ-UHFFFAOYSA-N

DeepSMILES:
CCCNCCC5CO)CCC7)cccccc6NC9=O))OC))))))))))OC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NCC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCC3CC2CCC31

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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: 2.575

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Chemical structure download