Summary

IMPPAT Phytochemical identifier: IMPHY013141

Phytochemical name: 16-Epivoacarpine

Synonymous chemical names:
16-epivoacarpine

External chemical identifiers:
CID:13946382, ZINC:ZINC000238731648

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Chemical structure information

SMILES:
C/C=C1/CN2[C@@H]3[C@]([C@H]1C[C@@]2(O)c1c(C3)c2c([nH]1)cccc2)(CO)C(=O)OC

InChI:
InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3/b12-3-/t15-,17-,20+,21+/m0/s1

InChIKey:
ZROBSNVANUBAJZ-LWKNIGJSSA-N

DeepSMILES:
C/C=C/CN[C@@H][C@][C@H]/6C[C@@]6O)ccC8)cc[nH]5)cccc6)))))))))))CO))C=O)OC

Functional groups:
C/C=C(/C)C, CO, COC(C)=O, c[C@@](C)(O)N(C)C, 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: 1.599

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Chemical structure download