15-Hydroxyazadiradione
PubChem CID: 52951756
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| Compound Synonyms | 15-Hydroxyazadiradione, CHEBI:67283, CHEMBL1774402, DTXSID201112804, Q27135742, (5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-15-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate, (5I+/-,7I+/-,13I+/-,17I+/-)-7-(Acetyloxy)-17-(3-furanyl)-15-hydroxy-4,4,8-trimethylandrosta-1,14-diene-3,16-dione, 1206551-07-6 |
|---|---|
| Topological Polar Surface Area | 93.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-15-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZENOAGERLXZPK-RRVWWXAYSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.653 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.693 |
| Compound Name | 15-Hydroxyazadiradione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.591982329411765 |
| Inchi | InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21-,26-,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=C(C(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all