4'-Hydroxytigloyldecursinol
PubChem CID: 5326154
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| Compound Synonyms | 4'-hydroxytigloyldecursinol, 4'-Hydroxytigloyldecursinol, CHEMBL479696, InChI=1/C19H20O6/c1-11(6-7-20)18(22)24-16-9-13-8-12-4-5-17(21)23-14(12)10-15(13)25-19(16,2)3/h4-6,8,10,16,20H,7,9H2,1-3H3/b11-6+/t16-/m0/s |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQXMDWBFCPASSF-RFKZRZAASA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.396 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.43 |
| Compound Name | 4'-Hydroxytigloyldecursinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4732506000000005 |
| Inchi | InChI=1S/C19H20O6/c1-11(6-7-20)18(22)24-16-9-13-8-12-4-5-17(21)23-14(12)10-15(13)25-19(16,2)3/h4-6,8,10,16,20H,7,9H2,1-3H3/b11-6+/t16-/m0/s1 |
| Smiles | C/C(=C\CO)/C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all