Summary

IMPPAT Phytochemical identifier: IMPHY009022

Phytochemical name: Picrasidine E

Synonymous chemical names:
picrasidine e

External chemical identifiers:
CID:5320551, ChEMBL:CHEMBL3400676, ZINC:ZINC000014655510

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Chemical structure information

SMILES:
COC(=O)/C=C/C(=O)c1ncc(c2c1[nH]c1c2cccc1OC)OC

InChI:
InChI=1S/C18H16N2O5/c1-23-12-6-4-5-10-15-13(24-2)9-19-17(18(15)20-16(10)12)11(21)7-8-14(22)25-3/h4-9,20H,1-3H3/b8-7+

InChIKey:
FISAWESAYLLNSY-BQYQJAHWSA-N

DeepSMILES:
COC=O)/C=C/C=O)cncccc6[nH]cc5cccc6OC)))))))))))OC

Functional groups:
cC(=O)/C=C/C(=O)OC, cOC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.588

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Chemical structure download