Saligcinnamide
PubChem CID: 10255032
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| Compound Synonyms | SALIGCINNAMIDE, CHEMBL409854, (E)-N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)-N-methyl-3-phenylprop-2-enamide, (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylprop-2-enamide, BDBM50135159, (20S,2''E)-20-(N,N-dimethylamino)-3beta-(3''-phenyl-2''-propenyl-N-methylamido)pregnane], (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenyl-acrylamide, (E)-N-{(1S,6S,7S,11R,12S,15S,16S)-17-[(S)-1-((S)-Dimethyl-amino)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl}-N-methyl-3-phenyl-acrylamide, 202597-28-2 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylprop-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 8.2 |
| Molecular Formula | C33H50N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRUDUXILSDZJOY-URJXLLGMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -5.548 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.366 |
| Compound Name | Saligcinnamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.392 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 490.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.757244533333334 |
| Inchi | InChI=1S/C33H50N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-12,17,23,25-30H,13-16,18-22H2,1-6H3/b17-12+/t23-,25-,26-,27-,28+,29-,30-,32-,33+/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(=O)/C=C/C5=CC=CC=C5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all