Summary

IMPPAT Phytochemical identifier: IMPHY009050

Phytochemical name: Picrasidine T

Synonymous chemical names:
picrasidine t

External chemical identifiers:
CID:13946337

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Chemical structure information

SMILES:
COc1cnc(c2c1c1cccc(c1[nH]2)O)C1CCCc2[n+]1cc(OC)c1c2[nH]c2c1cccc2O

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

InChIKey:
UFGLDKPJSVKHMA-UHFFFAOYSA-O

DeepSMILES:
COccnccc6cccccc6[nH]9))O))))))))CCCCc[n+]6ccOC))cc6[nH]cc5cccc6O

Functional groups:
cO, 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: 1.159

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Chemical structure download