Demecolcinone
PubChem CID: 44583926
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| Compound Synonyms | demecolcinone, (2R)-8-hydroxy-10,15-dimethoxy-4-methyl-5-azapentacyclo(10.5.0.02,5.04,6.06,11)heptadeca-1(17),7,10,12,14-pentaene-9,16-dione, (2R)-8-hydroxy-10,15-dimethoxy-4-methyl-5-azapentacyclo[10.5.0.02,5.04,6.06,11]heptadeca-1(17),7,10,12,14-pentaene-9,16-dione, CHEMBL462714, 847849-48-3 |
|---|---|
| Topological Polar Surface Area | 75.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-8-hydroxy-10,15-dimethoxy-4-methyl-5-azapentacyclo[10.5.0.02,5.04,6.06,11]heptadeca-1(17),7,10,12,14-pentaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHQXILBWKAUJFN-VGENCSJCSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.422 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.281 |
| Compound Name | Demecolcinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 339.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.31814859999999945 |
| Inchi | InChI=1S/C19H17NO5/c1-18-7-11-10-6-12(21)14(24-2)5-4-9(10)15-17(25-3)16(23)13(22)8-19(15,18)20(11)18/h4-6,8,11,22H,7H2,1-3H3/t11-,18?,19?,20?/m1/s1 |
| Smiles | CC12C[C@H]3N1C24C=C(C(=O)C(=C4C5=CC=C(C(=O)C=C35)OC)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients