Azadiradionolide
PubChem CID: 70697889
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| Compound Synonyms | AZADIRADIONOLIDE, CHEBI:67290, Q27135749, (5alpha,7alpha,17alpha)-4,4,8-trimethyl-3,16-dioxo-17-(2-oxo-2,5-dihydrofuran-3-yl)androsta-1,14-dien-7-yl acetate, 24,25,26,27-tetranorapoeupha-7alpha-acetoxy-21,23-epoxy-1,14,20(22)-trien-3,16,21-trione |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13R,17R)-4,4,8,10,13-pentamethyl-3,16-dioxo-17-(5-oxo-2H-furan-4-yl)-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C28H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANQXYDNAHFDKKH-AFEVRESMSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Azadiradionolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.236 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -5.098858800000002 |
| Inchi | InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,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=CC(=O)[C@H]([C@]4(CC3)C)C5=CCOC5=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients