Summary

IMPPAT Phytochemical identifier: IMPHY001312

Phytochemical name: Protoemetine

Synonymous chemical names:
protoemetine

External chemical identifiers:
CID:443421, ChEBI:8589, ZINC:ZINC000004102225

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Chemical structure information

SMILES:
O=CC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC

InChI:
InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1

InChIKey:
BBVFHYCHEWCGBH-ZQIUZPCESA-N

DeepSMILES:
O=CC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)OC

Functional groups:
CC=O, CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.388

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Chemical structure download