Summary

IMPPAT Phytochemical identifier: IMPHY014131

Phytochemical name: (1S,2S,4S,7Z,8S,9S)-7-Ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one

Synonymous chemical names:
humantenirine

External chemical identifiers:
CID:6441961, ZINC:ZINC000137061269

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Chemical structure information

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

InChI:
InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15+,17+,19+,21+/m1/s1

InChIKey:
ZORKKCARNQAZRJ-YHEJMRRESA-N

DeepSMILES:
CONcccOC))ccc6[C@@]C9=O))C[C@@H]NC/C=CC))/[C@H]C[C@@H]9OC[C@H]%106

Functional groups:
C/C=C(C)C, CNC, 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: 2.657

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Chemical structure download