Gypensapogenin G
PubChem CID: 71517218
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| Compound Synonyms | Gypensapogenin G, CHEMBL2313423, ((3S,5R,8R,9R,10R,13R,14R,17S)-17-((2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate, [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, BDBM50423992 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P18031 |
| Iupac Name | [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 7.5 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLAWDYMKBWCNPW-PDBGKUALSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.32 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.953 |
| Compound Name | Gypensapogenin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.451631400000002 |
| Inchi | InChI=1S/C32H50O5/c1-19(33)36-26-13-14-30(6)24(29(26,4)5)12-16-32(8)25(30)10-9-23-21(11-15-31(23,32)7)22-17-20(37-27(22)34)18-28(2,3)35/h17,20-21,23-26,35H,9-16,18H2,1-8H3/t20-,21-,23-,24+,25-,26+,30+,31-,32-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C5=C[C@@H](OC5=O)CC(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all