(11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 52942554
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| Compound Synonyms | CHEMBL1288294 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYFPXHKGBRCNFN-HXUWFJFHSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.538 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.016 |
| Compound Name | (11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4737242 |
| Inchi | InChI=1S/C20H22O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h8,21,23-24H,5-7H2,1-4H3/t20-/m1/s1 |
| Smiles | CC1=CC2=C(C3=C(C(=C2O1)O)[C@]4(CCCC(C4=C(C3=O)O)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all