(+)-9'-Isovaleroxylariciresinol
PubChem CID: 46211187
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| Compound Synonyms | (+)-9'-isovaleroxylariciresinol, ((2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-3-yl)methyl 3-methylbutanoate, [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbutanoate, CHEMBL1098920, BDBM50490816, (+)-9''''-Isovaleroxylariciresinol, (+)-9''-ISOVALEROXYLARICIRESINOL |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., Q9Y6M9 |
| Iupac Name | [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOGRFGIBINTSKJ-XHNVNVPESA-N |
| Fcsp3 | 0.48 |
| Logs | -4.671 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.827 |
| Compound Name | (+)-9'-Isovaleroxylariciresinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.884748800000001 |
| Inchi | InChI=1S/C25H32O7/c1-15(2)9-24(28)31-14-19-18(10-16-5-7-20(26)22(11-16)29-3)13-32-25(19)17-6-8-21(27)23(12-17)30-4/h5-8,11-12,15,18-19,25-27H,9-10,13-14H2,1-4H3/t18-,19-,25+/m0/s1 |
| Smiles | CC(C)CC(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all