Summary

IMPPAT Phytochemical identifier: IMPHY010439

Phytochemical name: methyl (1S,14R,15Z,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Synonymous chemical names:
vobasine

External chemical identifiers:
CID:101281359, ZINC:ZINC000005132651

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=C/C)/CN2C)[nH]c1c3cccc1

InChI:
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4+/t14-,17-,19-/m0/s1

InChIKey:
TYPMTMPLTVSOBU-PYZKSWLESA-N

DeepSMILES:
COC=O)[C@@H][C@@H]CccC=O)C[C@H]8/C=C/C))/CN%10C)))))))[nH]cc5cccc6

Functional groups:
C/C=C(C)C, CN(C)C, COC(C)=O, cC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2

Scaffold Graph/Node level:
CC1CNC2CC1CC(O)C1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CCC2CC1CC(C)C1CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vobasan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.661

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Chemical structure download