Summary

IMPPAT Phytochemical identifier: IMPHY002033

Phytochemical name: Methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

Synonymous chemical names:
pericyclivine

External chemical identifiers:
CID:11969544

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Chemical structure information

SMILES:
COC(=O)C1[C@@H]2CC3N([C@@H]1Cc1c3[nH]c3c1cccc3)C/C/2=CC

InChI:
InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3+/t13-,16-,17?,18?/m1/s1

InChIKey:
VXRAIAAMNNTQES-HMVDDCJGSA-N

DeepSMILES:
COC=O)C[C@@H]CCN[C@@H]6Ccc6[nH]cc5cccc6)))))))))))C/C/6=CC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.671

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Chemical structure download