Summary

IMPPAT Phytochemical identifier: IMPHY009206

Phytochemical name: Prostephanaberrine

Synonymous chemical names:
prostephanaberrine

External chemical identifiers:
CID:184517, ZINC:ZINC000085809713, MolPort-039-338-276

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Chemical structure information

SMILES:
COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3cc3OCOc3c1)O)N(C)CC2

InChI:
InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1

InChIKey:
AFTBFIOTWHPFTG-MJXNMMHHSA-N

DeepSMILES:
COC=CC[C@][C@]C6=O))C[C@@H]cc6ccOCOc5c9)))))))))O)))NC)CC5

Functional groups:
CC=C(OC)C(C)=O, CN(C)C, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC23CCNC12CCc1cc2c(cc13)OCO2

Scaffold Graph/Node level:
OC1CCCC23CCNC12CCC1CC2OCOC2CC13

Scaffold Graph level:
CC1CCCC23CCCC12CCC1CC2CCCC2CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids

NP-Likeness score: 2.444

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Chemical structure download