Summary

IMPPAT Phytochemical identifier: IMPHY008062

Phytochemical name: Humantenine

Synonymous chemical names:
humantenine

External chemical identifiers:
CID:44593672, ChEMBL:CHEMBL523399, ZINC:ZINC000040972399

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Chemical structure information

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

InChI:
InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-/m0/s1

InChIKey:
SJKRPUOXUNOPOP-YDAOCWKESA-N

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

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

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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, Strychnos type

NP-Likeness score: 2.771

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Chemical structure download