20(R)-25-Methoxyprotopanaxadiol
PubChem CID: 53318176
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| Compound Synonyms | CHEMBL1669125, 20(R)-25-Methoxyprotopanaxadiol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H56O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKANVHXFBJQXLP-OWIQXKKRSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.026 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.907 |
| Compound Name | 20(R)-25-Methoxyprotopanaxadiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 492.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.543867000000002 |
| Inchi | InChI=1S/C31H56O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@](C)(CCCC(C)(C)OC)O)C)O)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all