(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid
PubChem CID: 3004297
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| Compound Synonyms | NSC643007, (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid, CHEBI:193547, NSC-643007, 1-(2'-pyrrolidinethion-3'-yl)-1,2,3, 4-tetrahydro-.beta.-carboline-3-carboxylic acid, 1-(2'-pyrrolidinethion-3'-yl)-1,3,4-tetrahydro-.beta.-carboline-3-carboxylic acid, 1-(2-Thioxo-3-pyrrolidinyl)-2,3,4,9-tetrahydro-1H-.beta.-carboline-3-carboxylic acid, 1-(2-thioxopyrrolidin-3-yl)-1,2,3,4-tetrahydro-b-carboline-3-carboxylic acid, 1-(2-thioxopyrrolidin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, 1-(2-sulanylidenepyrrolidin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid, 1-(2-SULFANYLIDENEPYRROLIDIN-3-YL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1C1CCCC2C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | OC=O)CNCCCCNC5=S))))))ccC6)cccccc6[nH]9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Harmala alkaloids |
| Description | Alkaloid from fermented radish roots. (1R*,3S*,3'R*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid is found in root vegetables. |
| Scaffold Graph Node Level | SC1NCCC1C1NCCC2C3CCCCC3NC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-sulfanylidenepyrrolidin-3-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| Class | Harmala alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.1 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17N3O2S |
| Scaffold Graph Node Bond Level | S=C1NCCC1C1NCCc2c1[nH]c1ccccc21 |
| Inchi Key | YHAYSIGUKKXZJH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate, (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid, (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate, (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate, (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid, 1-(5-Sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate, 1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate, 1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid, (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate, (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid, (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate, (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate, (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid, 1-(2'-pyrrolidinethion-3'-yl)-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CNC, CNC(C)=S, c[nH]c |
| Compound Name | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 315.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.104 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 315.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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) |
| Smiles | C1CNC(=S)C1C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Harmala alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9788185042145