(+)-Sesamin dicatechol
PubChem CID: 46881231
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| Compound Synonyms | Sesamin dicatechol, (-)-3,3'-bisdemethylpinoresinol, (+)-sesamin dicatechol, 340167-81-9, Sesamin metabolite 1, Y5Y6335JEF, (+)-Didemethylpinoresinol, UNII-Y5Y6335JEF, 1,2-Benzenediol, 4,4'-((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis-, 4,4'-((1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(1,2-benzenediol), 3,3 inverted exclamation marka-Bisdemethylpinoresinol, 4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol, 3',3'-Bisdemethylpinoresinol, SC-2, CHEMBL1082870, CHEBI:136543, HY-W745164, CS-0790794, C21802, G88992, (1r,2s,5r,6s)-2,6-bis(3,4-dihydroxyphenyl)-3,7-dioxabicyclo[3,3,0]octane, 4-[(1S,3aR,4S,6aR)-4-(3,4-dihydroxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQSOTSIYXPYTRE-YDOWWZDFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.7 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.149 |
| Compound Name | (+)-Sesamin dicatechol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1529832 |
| Inchi | InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all