methyl (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate
PubChem CID: 21723240
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC13CC(C1CCCC1)CC3C1CCCCC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COC=O)[C@@H]C[C@H]O)C[C@@H][C@@H]6[C@H]OC=O)[C@]C5)[C@@]7C)C[C@@H]O5)ccocc5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OC2CC13OC(C1CCOC1)CC3C1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | O=C1OC2CC13OC(c1ccoc1)CC3C1CCCCC21 |
| Inchi Key | OPNWTAMLIMDKEY-UWGSWSTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | diosbulbin a, diosbulbin-a, furanoid norditerpenes-diosbulbins a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, coc |
| Compound Name | methyl (1S,3R,5S,6R,8R,10R,11S,12S)-3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3/t11-,12+,13+,14+,15-,16+,19-,20+/m0/s1 |
| Smiles | C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5 |
| 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