Colchicine, N-deacetyl-N,N-dimethyl-
PubChem CID: 23759
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| Compound Synonyms | N-Methylcolchamine, Methylademecolcine, N-, Demecolcine, N-methyl-, N-Methyldemecolcine, N-Deacetyl-N,N-dimethylcolchicine, B631861F037K145, 7336-44-9, COLCHICINE, N-DEACETYL-N,N-DIMETHYL-, NSC 403150, DTXSID10223607, Benzo(a)heptalen-9(5H)-one, 7-dimethylamino-6,7-dihydro-1,2,3,10-tetramethoxy-, (S)-, NSC403150, CHEMBL88003, DTXCID00146098, NSC-403150 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9BUF5 |
| Iupac Name | (7S)-7-(dimethylamino)-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDKXARFZWSQXGE-INIZCTEOSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.497 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.77 |
| Compound Name | Colchicine, N-deacetyl-N,N-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 385.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3047234285714298 |
| Inchi | InChI=1S/C22H27NO5/c1-23(2)16-9-7-13-11-19(26-4)21(27-5)22(28-6)20(13)14-8-10-18(25-3)17(24)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/t16-/m0/s1 |
| Smiles | CN(C)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all