methyl (9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carboxylate
PubChem CID: 145954534
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| Compound Synonyms | CHEMBL4166929 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHLNDDRRQHEMDZ-FPVGNUTFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.498 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.079 |
| Compound Name | methyl (9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.216430644444445 |
| Inchi | InChI=1S/C21H22O6/c1-9-7-12-17(23)15-14(22)8-13-10(2)11(20(25)26-4)5-6-21(13,3)16(15)18(24)19(12)27-9/h8-9,23-24H,5-7H2,1-4H3/t9-,21-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C(=O)OC)C)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