(9S,11bS)-7,11-dihydroxy-3-(hydroxymethyl)-4,9,11b-trimethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione
PubChem CID: 145954561
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| Compound Synonyms | CHEMBL4167363 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,11bS)-7,11-dihydroxy-3-(hydroxymethyl)-4,9,11b-trimethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPYYZTBCQTWYMM-FHZGZLOMSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.513 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.275 |
| Compound Name | (9S,11bS)-7,11-dihydroxy-3-(hydroxymethyl)-4,9,11b-trimethyl-8,9-dihydro-1H-naphtho[2,1-f][1]benzofuran-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3953880307692312 |
| Inchi | InChI=1S/C20H20O6/c1-8-4-10-17(24)15-13(22)5-12-9(2)11(7-21)14(23)6-20(12,3)16(15)18(25)19(10)26-8/h5,8,21,24-25H,4,6-7H2,1-3H3/t8-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC(=O)C(=C(C4=CC3=O)C)CO)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients