Thiocolchicine
PubChem CID: 17648
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| Compound Synonyms | Thiocolchicine, 2730-71-4, Thiocholchicine, Colchicine, 10-thio-, NSC 186301, Colchicine, 10-demethoxy-10-(methylthio)-, EINECS 220-346-8, 10-Demethoxy-10-methylthiocolchicine, NSC186301, 10-Demethoxy-10-(methylthio)colchicine, UNII-47541468FI, N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide, NSC-186301, THIOCOLCHICINE [MI], CHEMBL18981, DTXSID90181751, EC 220-346-8, COLCHICINE, 10-DEMETHOXY-10-METHYLTHIO-, Acetamide, N-(5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, Acetamide, N-(5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (S)-, 47541468FI, N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide, ACETAMIDE, N-((7S)-5,6,7,9-TETRAHYDRO-1,2,3-TRIMETHOXY-10-(METHYLTHIO)-9-OXOBENZO(A)HEPTALEN-7-YL)-, 10-Thio-colchicine, MLS002703025, Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, N-((10S)-3,4,5-Trimethoxy-14-(methylsulfanyl)-13-oxotricyclo(9.5.0.0,)hexadeca-1(16),2,4,6,11,14-hexaen-10-yl)ethanimidate, N-((10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo(9.5.0.0,)hexadeca-1(16),2,4,6,11,14-hexaen-10-yl)ethanimidate, N-((10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo(9.5.0.0,)hexadeca-1(16),2,4,6,11,14-hexaen-10-yl)ethanimidic acid, N-[(10S)-3,4,5-Trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidate, N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidate, N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid, SCHEMBL43160, Colchicine, 10-thio-(8CI), DTXCID30104242, BDBM50009568, AKOS030242228, FT28223, NCGC00485411-01, NCGC00485411-02, DA-78421, MS-27215, N-((S)-1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, NCI60_001549, HY-116852, CS-0066689, NS00007727, G12294, Q27259007, (S)-N-(1,2,3-Trimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide, (Thiocolchicine)N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, 220-346-8, Acetamide, N-(5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, (S)-(9CI), N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Thiocolchicine), N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide(Thiocolchicine), N-[(7S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide, 10-Thio-colchicine, 10-Demethoxy-10- (methylthio)colchicine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C(CCCC3CCCCC32)C1 |
| Np Classifier Class | Phenethylisoquinoline alkaloids |
| Deep Smiles | COcc-ccccc=O)cc7[C@H]CCc%12ccc%16OC)))OC)))))))NC=O)C)))))))SC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H25NO5S |
| Scaffold Graph Node Bond Level | O=c1cccc2c(c1)CCCc1ccccc1-2 |
| Inchi Key | CMEGANPVAXDBPL-INIZCTEOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thiocolchicine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, c=O, cOC, cSC |
| Compound Name | Thiocolchicine |
| Exact Mass | 415.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.145 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 415.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965