(9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carbaldehyde
PubChem CID: 71682090
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| Compound Synonyms | CHEMBL4161152 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOESDHKUZKKWER-LXGOIASLSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.15 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.8 |
| Compound Name | (9S,11bS)-7,11-dihydroxy-4,9,11b-trimethyl-6-oxo-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.863725 |
| Inchi | InChI=1S/C20H20O5/c1-9-6-12-17(23)15-14(22)7-13-10(2)11(8-21)4-5-20(13,3)16(15)18(24)19(12)25-9/h7-9,23-24H,4-6H2,1-3H3/t9-,20-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)C)C=O)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