Summary

IMPPAT Phytochemical identifier: IMPHY009051

Phytochemical name: Picrasidine S

Synonymous chemical names:
picrasidine s

External chemical identifiers:
CID:5318873, MolPort-035-705-724

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Chemical structure information

SMILES:
COc1c[n+]2C(CCCc2c2c1c1cccc(c1[nH]2)OC)c1ncc(c2c1[nH]c1c2cccc1OC)OC

InChI:
InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1

InChIKey:
ZHIAAGUQJJWYBK-UHFFFAOYSA-O

DeepSMILES:
COcc[n+]CCCCc6cc%10cccccc6[nH]9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC

Functional groups:
cOC, c[n+](c)C, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21

Scaffold Graph level:
C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21

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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: 0.893

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Chemical structure download