N-Methypachysamine A
PubChem CID: 44587246
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| Compound Synonyms | N-methypachysamine A, CHEMBL496255, (3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-amine, (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine, IHGKQRLXUYWOQB-SYILLIHQSA-N, BDBM50272518, 5.alpha.-Pregnane-3.beta.,20.alpha.-diamine, N,N,N',N'-tetramethyl- |
|---|---|
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Target Id | NPT204, NPT439 |
| Xlogp | 6.6 |
| Molecular Formula | C25H46N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHGKQRLXUYWOQB-SYILLIHQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.566 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.577 |
| Compound Name | N-Methypachysamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.366 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 374.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1354734 |
| Inchi | InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all