Azadirol
PubChem CID: 44567142
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| Compound Synonyms | azadirol, CHEMBL504422 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | OC[C@H][C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))C[C@@H]C=O)CO)C)C)))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(2S,4S)-1,4,6-trihydroxy-6-methyl-5-oxoheptan-2-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1 |
| Inchi Key | REBXJVOENPJSGD-NVLRHTLVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | azadirol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Azadirol |
| Exact Mass | 544.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H48O7/c1-18(34)39-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27(37)29(4,5)38/h10,12,14,19-21,23-24,26,33,35,38H,9,11,13,15-17H2,1-8H3/t19-,20+,21+,23-,24+,26-,30+,31-,32+/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[C@H]([C@@]4(CC3)C)[C@H](C[C@@H](C(=O)C(C)(C)O)O)CO)C)C |
| 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:Reference:ISBN:9780896038776