(8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145956013
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| Compound Synonyms | CHEMBL4169705 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| 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-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYMKLEHRLLVXAK-HEBDSEGYSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.864 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.902 |
| Compound Name | (8R,9S,11bS)-7,8,11-trihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7028242000000007 |
| Inchi | InChI=1S/C20H22O5/c1-8-5-6-20(4)11(9(8)2)7-12(21)13-15(20)18(24)19-14(17(13)23)16(22)10(3)25-19/h7,10,16,22-24H,5-6H2,1-4H3/t10-,16-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=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