Massoniresinol
PubChem CID: 91885243
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| Compound Synonyms | Massoniresinol, 96087-10-4, (2R,3S,4R)-2-(4-HYDROXY-3-METHOXYPHENYL)-4-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-3-(HYDROXYMETHYL)OXOLANE-3,4-DIOL, (2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolane-3,4-diol, AKOS032948317, FS-9204, CS-0023878, 3,4-Furandiol,tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)-, (2R,3S,4R)- |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTWZAVCISGQPJH-AQNXPRMDSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.972 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.228 |
| Compound Name | Massoniresinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7232476571428577 |
| Inchi | InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@]2(CO)O)C3=CC(=C(C=C3)O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients