(8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione
PubChem CID: 145959446
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4161778 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXVWZHLJOZSIRC-JLODTFLUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.956 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.619 |
| Compound Name | (8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.203088030769231 |
| Inchi | InChI=1S/C20H20O6/c1-7-8(2)12(22)6-20(4)10(7)5-11(21)13-15(20)18(25)19-14(17(13)24)16(23)9(3)26-19/h5,9,16,23-25H,6H2,1-4H3/t9-,16-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C3=C(C(=C2O1)O)[C@]4(CC(=O)C(=C(C4=CC3=O)C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients