Azadirone
PubChem CID: 10906239
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| Compound Synonyms | Azadirone, 25279-67-8, CHEBI:76293, Azadiron, (5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate, [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, ((5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate, (1R,2R,7S,9R,10R,14R,15S)-14-(Furan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadeca-3,11-dien-9-yl acetic acid, (1R,2R,7S,9R,10R,14R,15S)-14-(Furan-3-yl)-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid, SCHEMBL2145948, CHEMBL1215753, DTXCID00227917, DTXSID501036746, GLXC-04069, 24-Nor-5alpha,13alpha,17alpha-chola-1,14,20,22-tetraen-3-one, 21,23-epoxy-7alpha-hydroxy-4,4,8-trimethyl-, acetate, Q27145858, (5alpha,7alpha,13alpha,17alpha)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24- norchola-1,14,20,22-tetraen-3-one, (5alpha,7alpha,13alpha,17alpha)-7-(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-24-norchola-1,14,20,22-tetraen-3-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXIKKMLIDXLAIK-RFKFVWFBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.015 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.762 |
| Synonyms | azadirone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC=C(C)C, coc |
| Compound Name | Azadirone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| 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 | -6.0680954 |
| Inchi | InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/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[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 | False |
| 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