Summary

IMPPAT Phytochemical identifier: IMPHY013589

Phytochemical name: Prometaphanine

Synonymous chemical names:
prometaphanine

External chemical identifiers:
CID:91895299, ZINC:ZINC000096023801, MolPort-035-705-743

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Chemical structure information

SMILES:
COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3c(OC)c(cc1)OC)O)N(C)CC2

InChI:
InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1

InChIKey:
WOJRBUGBSKAUMI-CJMONDIMSA-N

DeepSMILES:
COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC23CCNC12CCc1ccccc13

Scaffold Graph/Node level:
OC1CCCC23CCNC12CCC1CCCCC13

Scaffold Graph level:
CC1CCCC23CCCC12CCC1CCCCC13

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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: 2.239

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Chemical structure download