8-Hydroxypinoresinol diglucoside
PubChem CID: 21633110
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| Compound Synonyms | 8-Hydroxypinoresinol diglucoside, 112747-99-6, (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 8-Hydroxypinoresinol4,4'-di-O-, A-D-glucopyranoside, HY-N9257, AKOS040761270, FS-8205, DA-50021, CS-0159121, 8-Hydroxypinoresinol4,4'-di-O-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aS)-6a-hydroxy-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C32H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COHZMNDRCLPQIO-ISBMVDNXSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.618 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.431 |
| Compound Name | 8-Hydroxypinoresinol diglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 698.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1935846897959217 |
| Inchi | InChI=1S/C32H42O17/c1-42-18-7-13(3-5-16(18)46-30-26(39)24(37)22(35)20(9-33)48-30)28-15-11-44-29(32(15,41)12-45-28)14-4-6-17(19(8-14)43-2)47-31-27(40)25(38)23(36)21(10-34)49-31/h3-8,15,20-31,33-41H,9-12H2,1-2H3/t15-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients