(-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one
PubChem CID: 53356211
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| Compound Synonyms | CHEBI:67628, (-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one, (4-hydroxy-3,5-dimethoxyphenyl)[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanone, (4-hydroxy-3,5-dimethoxyphenyl)((3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl)methanone, (4-hydroxy-3,5-dimethoxyphenyl)-((3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methanone, (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone, CHEMBL1797772, Q27136095 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANCVHDRNDJRUOT-DJEJFTSGSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.381 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.763 |
| Compound Name | (-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2243858129032272 |
| Inchi | InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+,22+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Cernuum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hemerocallis Citrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all