Summary

IMPPAT Phytochemical identifier: IMPHY012536

Phytochemical name: Trichotomine

Synonymous chemical names:
trichotomine

External chemical identifiers:
CID:442120

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Chemical structure information

SMILES:
OC(=O)[C@@H]1CC2=c3ccccc3=NC2=C2N1C(=O)C(=C2)c1cc2-c3[nH]c4c(c3C[C@H](n2c1O)C(=O)O)cccc4

InChI:
InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1

InChIKey:
LGVWLGJCDLVSOA-ZEQRLZLVSA-N

DeepSMILES:
OC=O)[C@@H]CC=cccccc6=NC9=CN%13C=O)C=C5)ccc-c[nH]ccc5C[C@H]n9c%12O)))C=O)O)))))cccc6

Functional groups:
CC(=O)O, cC1=CC(=C(C)N=c)N(C)C1=O, cO, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(c2cc3n(c2)CCc2c-3[nH]c3ccccc23)=CC2=C3N=c4ccccc4=C3CCN12

Scaffold Graph/Node level:
OC1C(C2CC3C4NC5CCCCC5C4CCN3C2)CC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C(C2CC3CCC4C5CCCCC5CC4C3C2)CC2C1CCC1C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.203

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Chemical structure download