Azadirachtol
PubChem CID: 23256847
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| Compound Synonyms | Azadirachtol, CHEMBL504505, KPVJTWLSYIGGCU-KZBRQISASA-, dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,12,14-trihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate, InChI=1/C28H36O13/c1-23(28-14-7-11(24(28,2)41-28)27(34)5-6-37-22(27)40-14)17-16(20(32)35-3)39-9-25(17)12(29)8-13(30)26(21(33)36-4)10-38-15(18(25)26)19(23)31/h5-6,11-19,22,29-31,34H,7-10H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,22+,23+,24+,25-,26+,27+, |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@H]OC[C@@][C@@H]5[C@@]C)[C@@H][C@H][C@H]6[C@@][C@@H]C[C@@H]%10O)))O))CO5))C=O)OC))))))O))[C@]O[C@@]3C)[C@H]C[C@@H]6O[C@H][C@]6O)C=CO5 |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,12,14-trihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O13 |
| Scaffold Graph Node Bond Level | C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 |
| Inchi Key | KPVJTWLSYIGGCU-KZBRQISASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | azadirachtol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | Azadirachtol |
| Exact Mass | 580.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 580.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H36O13/c1-23(28-14-7-11(24(28,2)41-28)27(34)5-6-37-22(27)40-14)17-16(20(32)35-3)39-9-25(17)12(29)8-13(30)26(21(33)36-4)10-38-15(18(25)26)19(23)31/h5-6,11-19,22,29-31,34H,7-10H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,22+,23+,24+,25-,26+,27+,28+/m1/s1 |
| Smiles | C[C@]12[C@H]3C[C@@H]([C@]1(O2)[C@]4([C@@H]5[C@H](OC[C@@]56[C@H](C[C@H]([C@@]7([C@@H]6[C@H]([C@H]4O)OC7)C(=O)OC)O)O)C(=O)OC)C)O[C@H]8[C@@]3(C=CO8)O |
| 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:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17345262