9-O-Feruloyl-5,5'-dimethoxylariciresinol
PubChem CID: 44448269
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| Compound Synonyms | 9-O-Feruloyl-5,5'-dimethoxylariciresinol, 166322-14-1, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(2S,3R,4R)-tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanyl]methyl ester, (2E)-, (-)-9'-O-trans-Feruloyl-5,5'-dimethoxylariciresinol, CHEMBL404050, [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, AKOS040761298, FS-10463, CS-0023330, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanyl]methyl ester, [2S-[2,3(E),4]]- |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C32H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTYDMYPTASSNQW-XMFFLOPHSA-N |
| Fcsp3 | 0.34375 |
| Logs | -5.097 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.414 |
| Compound Name | 9-O-Feruloyl-5,5'-dimethoxylariciresinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.901467241860468 |
| Inchi | InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all