3-Desacetylazadirachtin
PubChem CID: 6442561
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| Compound Synonyms | 3-Desacetylazadirachtin, 37294-05-6, 3-Deacetylazadirachtin, dimethyl (4S,5R,6S,7S,8S,11S,12R,14S,15R)-4,7,12-trihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate, Deacetylazadirachtin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 209.0 |
| 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 | C/C=C/C=O)O[C@H]C[C@@H]O)[C@@][C@H]C6CO[C@][C@H]5[C@@]C)[C@@H][C@H]9OC%12)))O))[C@]O[C@@]3C)[C@@H]CC6O[C@H][C@]6O)C=CO5))))))))))))))O)C=O)OC))))))))C=O)OC)))))))))C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | dimethyl (4S,5R,6S,7S,8S,11S,12R,14S,15R)-4,7,12-trihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-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 | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O15 |
| Scaffold Graph Node Bond Level | C1=CC2C(O1)OC1CC2C2OC12C1CC2OCC3CCCC4(COCC14)C32 |
| Inchi Key | GLAJZJRWMNNYEH-JVXDYRCASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | azadirachtin, deacetyl |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@@]1(C)C |
| Compound Name | 3-Desacetylazadirachtin |
| Exact Mass | 678.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H42O15/c1-7-14(2)22(36)46-17-11-16(34)29(24(37)41-5)12-44-19-20(29)30(17)13-45-32(40,25(38)42-6)23(30)27(3,21(19)35)33-18-10-15(28(33,4)48-33)31(39)8-9-43-26(31)47-18/h7-9,15-21,23,26,34-35,39-40H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18?,19-,20-,21+,23-,26-,27+,28-,29-,30?,31-,32-,33-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@H]3[C@@H]2C14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776