(3beta,5alpha,8alpha,22e)-Ergosta-6,22-diene-3,5,8-triol
PubChem CID: 15251535
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| Compound Synonyms | CHEMBL464314, (3beta,5alpha,8alpha,22e)-ergosta-6,22-diene-3,5,8-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P08183 |
| Iupac Name | (3S,5S,8S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPJVQRZPXLZUET-KGHQQZOUSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.039 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.457 |
| Compound Name | (3beta,5alpha,8alpha,22e)-Ergosta-6,22-diene-3,5,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8182726 |
| Inchi | InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all