Summary

IMPPAT Phytochemical identifier: IMPHY009023

Phytochemical name: Igwhgimymcusqi-uhfffaoysa-

Synonymous chemical names:
picrasidine h

External chemical identifiers:
CID:15341457

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Chemical structure information

SMILES:
OCC(C(=O)c1ncc(c2c1[nH]c1c2cccc1)OC)Cc1ncc(c2c1[nH]c1c2cccc1)OC

InChI:
InChI=1S/C28H24N4O4/c1-35-21-12-29-20(25-23(21)16-7-3-5-9-18(16)31-25)11-15(14-33)28(34)27-26-24(22(36-2)13-30-27)17-8-4-6-10-19(17)32-26/h3-10,12-13,15,31-33H,11,14H2,1-2H3

InChIKey:
IGWHGIMYMCUSQI-UHFFFAOYSA-N

DeepSMILES:
OCCC=O)cncccc6[nH]cc5cccc6)))))))))OC)))))))Ccncccc6[nH]cc5cccc6)))))))))OC

Functional groups:
CO, 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: 0.385

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Chemical structure download