Azadiradione
PubChem CID: 12308714
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Azadiradione, 26241-51-0, CHEBI:67280, [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate, Azadiradione (~90%), 24-Norchola-1,14,20,22-tetraene-3,16-dione, 7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17alpha)-, (5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate, 24-Nor-5alpha,13alpha,17alpha-chola-1,14,20,22-tetraene-3,16-dione, 21,23-epoxy-7alpha-hydroxy-4,4,8-trimethyl-,acetate, ((5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta(a)phenanthren-7-yl) acetate, (5a,7a,13a,17a)-7-(Acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24-norchola-1,14,20,22-tetraene-3,16-dione, CHEMBL1215754, BDBM92410, 24-Nor-5alpha,13alpha,17alpha-chola-1,14,20,22-tetraene-3,16-dione, 21,23-epoxy-7alpha-hydroxy-4,4,8-trimethyl-, acetate, C28H34O5, HY-N9615, AKOS040763659, AT40289, TS-10154, Q27135739, (5alpha\,7alpha\,13alpha\,17alpha)-17-(furan-3-yl)-4\,4\,8-trimethyl-3\,16-dioxoandrosta-1\,14-dien-7-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;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)-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 | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWAMDQVQFVBEAU-HMWIRDDCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.785 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.07 |
| Synonyms | azadiradione |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)CC1, coc |
| Compound Name | Azadiradione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.584286212121214 |
| Inchi | InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,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=COC=C5)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818