Salannolide
PubChem CID: 76309326
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| Compound Synonyms | SALANNOLIDE, CHEMBL2288872 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@]6C)CO9)))OC=O)C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O11 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32 |
| Inchi Key | FVEVYGNIVRCALL-HTFNIQLJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | compositolide, salannolide |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, CC1=CC(O)OC1=O, COC, COC(C)=O |
| Compound Name | Salannolide |
| Exact Mass | 628.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 628.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,25?,27-,28+,29-,32-,33+,34-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=CC(OC6=O)O)C)C)CC(=O)OC)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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