(8S,11bS)-7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 11174780
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| Compound Synonyms | CHEMBL5192196 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,11bS)-7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOJNWDYXALZJGT-SBKAZYGRSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.084 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.441 |
| Compound Name | (8S,11bS)-7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2473304 |
| Inchi | InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3/t10-,20+/m1/s1 |
| Smiles | C[C@@H]1COC2=C(C3=C(C(=O)C=C4[C@@]3(CCC(=C4C)C)C)C(=C12)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Barleria Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cordia Elaeagnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euodia Lunu-Ankenda (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hexalobus Crispiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Marrubium Globosum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pyrus Pyrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Tsuga Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients