Diosbulbin F
PubChem CID: 181851
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| Compound Synonyms | Diosbulbin F, 66835-37-8, 2H-Naphtho(2,1-c)pyran-7-carboxylic acid, 2-(3-furanyl)dodecahydro-9-hydroxy-10b-methyl-4,6-dioxo-, methyl ester, (2S-(2alpha,4abeta,6aalpha,7beta,9beta,10abeta,10balpha))-, methyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate, methyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo(f)isochromene-7-carboxylate, DTXSID30985432, CHEBI:175834, methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho(2,1-c)pyran-7-carboxylate, methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate, methyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(uran-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[]isochromene-7-carboxylate, Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(C)CC(C3CCCC3)CC2C2CCCCC12 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6C=O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(O)OC(C3CCOC3)CC2C2CCCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | O=C1CC2C(=O)OC(c3ccoc3)CC2C2CCCCC12 |
| Inchi Key | LPHWMSVPEOJPHG-WEFWDAIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | diosbulbin f, diosbulbin-f |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, coc |
| Compound Name | Diosbulbin F |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-20-8-16(10-3-4-26-9-10)27-19(24)14(20)7-15(22)17-12(18(23)25-2)5-11(21)6-13(17)20/h3-4,9,11-14,16-17,21H,5-8H2,1-2H3/t11-,12+,13+,14+,16-,17+,20-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@H]3[C@H]2C[C@H](C[C@H]3C(=O)OC)O)C4=COC=C4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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