Diosbulbinoside F
PubChem CID: 181842
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| Compound Synonyms | Diosbulbinoside F, 66756-58-9, DTXSID90216890, methyl (2S,4aS,7R,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate, methyl (2S,4aS,7R,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo(f)isochromene-7-carboxylate, DTXCID20139381, CHEBI:175978, methyl (2S,4aS,7R,9R,10aS,10bS)-2-(uran-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[]isochromene-7-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COC=O)[C@@H]C[C@H]O)C[C@@H]C6=CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2S,4aS,7R,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)=C1CCCCC12 |
| Inchi Key | SVXOFPLAAYAGIG-NDDGLTBUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | diosbulbinoside f, diosbulbinoside-f |
| Esol Class | Soluble |
| Functional Groups | CC(O[C@@H](C)OC)=C(C)C, CO, COC(C)=O, coc |
| Compound Name | Diosbulbinoside F |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3/t12-,13+,14+,15+,17-,18+,20+,21-,22+,25+,26-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1CC(=C3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Bulbifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279