(3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID: 9998370
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| Compound Synonyms | 7,8,9,9-Tetradehydroisolariciresinol, 357645-16-0, 145918-59-8, Vitexin B-1, (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde, 7,8,9,9-Tetradehydroisolariciresil, CHEMBL486209, 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-7-methoxy-3,4-dihydro-2-naphthaldehyde, HY-N2741, AKOS040760797, DA-60546, FS-10388, CS-0023241 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PATMJUOZIPKVAS-YWZLYKJASA-N |
| Fcsp3 | 0.25 |
| Logs | -3.495 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.891 |
| Compound Name | (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.308457261538462 |
| Inchi | InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=CC(=C(C=C23)O)OC)C=O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients