Oreskaurin A
PubChem CID: 643551
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| Compound Synonyms | Oreskaurin A, ((1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro(1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo(7.2.1.01,6)dodecane)-1-yl) acetate, [(1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate, 720666-97-7 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,1'S,3aR,6R,6'S,7S,7'R,7aR,9'S)-6,7'-dihydroxy-3a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,4,5,6,7a-hexahydro-2-benzofuran-7,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XESCNAZYJNKEGK-WSNWWDQLSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.911 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.527 |
| Compound Name | Oreskaurin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8314396000000004 |
| Inchi | InChI=1S/C22H28O8/c1-10-12-6-13(24)15-21(7-12,17(10)26)19(27)29-9-22(15)14(25)4-5-20(3)8-28-18(16(20)22)30-11(2)23/h12-16,18,24-25H,1,4-9H2,2-3H3/t12-,13-,14-,15-,16-,18-,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@](CC[C@H]([C@]23COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)O)(CO1)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients