Summary

IMPPAT Phytochemical identifier: IMPHY014421

Phytochemical name: 11-Methoxyhumantenine

Synonymous chemical names:
11-methoxyhumantenine

External chemical identifiers:
CID:44583832, ChEMBL:CHEMBL495640, ZINC:ZINC000040972401

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Chemical structure information

SMILES:
CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=CC)/[C@@H]3C[C@H]2OC[C@H]13

InChI:
InChI=1S/C22H28N2O4/c1-5-13-11-23(2)19-10-22(20-9-15(13)16(19)12-28-20)17-7-6-14(26-3)8-18(17)24(27-4)21(22)25/h5-8,15-16,19-20H,9-12H2,1-4H3/b13-5+/t15-,16-,19-,20+,22-/m0/s1

InChIKey:
ILXSNNTYRNLDCX-NJFXSBFBSA-N

DeepSMILES:
CONcccOC))ccc6[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, cOC

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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-Likeness score: 2.595

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Chemical structure download