Summary

IMPPAT Phytochemical identifier: IMPHY009003

Phytochemical name: Picrasidine M

Synonymous chemical names:
picrasidine m

External chemical identifiers:
CID:5320555, ChEMBL:CHEMBL3401863, ZINC:ZINC000014655537

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Chemical structure information

SMILES:
COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3-c1cc(=O)c(=O)n3c1c2cccc1

InChI:
InChI=1S/C29H22N4O4/c1-36-23-9-5-7-18-25-24(37-2)15-30-19(27(25)31-26(18)23)11-13-32-12-10-17-16-6-3-4-8-20(16)33-28(17)21(32)14-22(34)29(33)35/h3-10,12,14-15,31H,11,13H2,1-2H3

InChIKey:
RXCDWRJHTVZARX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6[nH]cc5cOC))cnc6CCncccc-c6cc=O)c=O)n6cc9cccc6

Functional groups:
c=O, cOC, c[nH]c, cn(c)C, cn(c)c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31

Scaffold Graph/Node level:
OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O

Scaffold Graph level:
CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Indolonaphthyridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.322

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Chemical structure download