Summary

IMPPAT Phytochemical identifier: IMPHY014022

Phytochemical name: (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

Synonymous chemical names:
1-(2'-pyrrolidinethion-3'-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid

External chemical identifiers:
CID:3004297

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Chemical structure information

SMILES:
OC(=O)C1NC(C2CCNC2=S)c2c(C1)c1ccccc1[nH]2

InChI:
InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)

InChIKey:
YHAYSIGUKKXZJH-UHFFFAOYSA-N

DeepSMILES:
OC=O)CNCCCCNC5=S))))))ccC6)cccccc6[nH]9

Functional groups:
CC(=O)O, CNC, CNC(C)=S, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=C1NCCC1C1NCCc2c1[nH]c1ccccc21

Scaffold Graph/Node level:
SC1NCCC1C1NCCC2C3CCCCC3NC21

Scaffold Graph level:
CC1CCCC1C1CCCC2C3CCCCC3CC12

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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: 0.458

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Chemical structure download