Summary

IMPPAT Phytochemical identifier: IMPHY012792

Phytochemical name: 11-Hydroxyhumantenine

Synonymous chemical names:
11-hydroxyhumantenine

External chemical identifiers:
CID:5318224

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Chemical structure information

SMILES:
CON1c2cc(O)ccc2C2(C1=O)CC1N(C)C/C(=CC)/C3CC2OCC13

InChI:
InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+

InChIKey:
VYZFRSLZSBLYIC-UUILKARUSA-N

DeepSMILES:
CONcccO)ccc6CC9=O))CCNC)C/C=CC))/CCC9OCC%106

Functional groups:
C/C=C(/C)C, CN(C)C, COC, cN(OC)C(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3

Scaffold Graph/Node level:
CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3

Scaffold Graph level:
CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3

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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: Corynanthe type

NP-Likeness score: 3.016

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Chemical structure download