Ergost-24(28)-ene-3-beta,5-alpha,6-beta,7-beta-tetrol
PubChem CID: 11037703
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| Compound Synonyms | CHEMBL520370, BDBM50241893, ergost-24(28)-ene-3-beta,5-alpha,6-beta,7-beta-tetrol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q13133 |
| Iupac Name | (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol |
| Prediction Hob | 0.0 |
| Target Id | NPT1794 |
| Xlogp | 6.1 |
| Molecular Formula | C28H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSEIKYIGVBFUKD-MISHLHQHSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.418 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.024 |
| Compound Name | Ergost-24(28)-ene-3-beta,5-alpha,6-beta,7-beta-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.115965600000001 |
| Inchi | InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all