Azadirachtin F
PubChem CID: 6443385
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| Compound Synonyms | Azadirachtin F, 118855-02-0, methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3CC(C45CC4C4CC5CC5CCCC54)CC(C1)C23 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@H][C@H][C@@]C)[C@H]O)[C@H][C@@H][C@]6C)[C@@H]O)C[C@H][C@]6CO9))C=O)OC))))OC=O)/C=C/C))/C)))))))))))[C@]O[C@@]3C)[C@@H]C[C@H]6O[C@H][C@]6O)C=CO5))))))))))))))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)CC(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H44O14 |
| Scaffold Graph Node Bond Level | C1=CC2C(O1)OC1CC2C2OC12C1CC2CCCC3COC(C1)C32 |
| Inchi Key | JBYMKLQRMUTCTE-VGOSKUKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | azadirachtin f |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC, COC(C)=O, CO[C@H]1CC=CO1, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | Azadirachtin F |
| Exact Mass | 664.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 664.7 |
| 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/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16-,17+,18+,19-,20+,21+,22+,23+,27-,28+,29-,30-,31-,32-,33-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@H]6C[C@@H]([C@@]4(O5)C)[C@]7(C=CO[C@H]7O6)O)O)C(=O)OC)C)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:9788172362089