Summary

IMPPAT Phytochemical identifier: IMPHY012780

Phytochemical name: Picrasidine A

Synonymous chemical names:
picrasidine a

External chemical identifiers:
CID:5315686, ChEMBL:CHEMBL2229722, ZINC:ZINC000014655498

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Chemical structure information

SMILES:
COc1cccc2c1[nH]c1c2c(OC)cnc1CCC(=O)c1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3

InChIKey:
MSRXRROCBIUJCG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6[nH]cc5cOC))cnc6CCC=O)cncccc6[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1nccc2c1[nH]c1ccccc12)c1nccc2c1[nH]c1ccccc12

Scaffold Graph/Node level:
OC(CCC1NCCC2C3CCCCC3NC12)C1NCCC2C3CCCCC3NC21

Scaffold Graph level:
CC(CCC1CCCC2C3CCCCC3CC12)C1CCCC2C3CCCCC3CC12

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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