Pinoresinol diglucoside
PubChem CID: 174003
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| Compound Synonyms | Pinoresinol diglucoside, 63902-38-5, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((((1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2-methoxy-4,1-phenylene))bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), Pinoresinol diglucopyranoside, MFCD06656077, Pinoresinoldiglucoside, Pinoresinol-diglucoside, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL450911, HY-N0657R, DTXSID50213522, CHEBI:228899, ZJSJQWDXAYNLNS-FUPWJLLWSA-N, Pinoresinol Diglucoside (Standard), HY-N0657, s9215, AKOS025311591, CCG-270370, OP44056, AC-31295, beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2-methoxy-4,1-phenylene) bis-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, DA-76902, Pinoresinol diglucoside, >=98% (HPLC), C22582, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{4-[(1S,3AR,4S,6AR)-4-(3-METHOXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)-HEXAHYDROFURO[3,4-C]FURAN-1-YL]-2-METHOXYPHENOXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, [(1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2-methoxy-4,1-phenylene) bis-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C32H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJSJQWDXAYNLNS-FUPWJLLWSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.605 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.03 |
| Compound Name | Pinoresinol diglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.759666400000004 |
| Inchi | InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Onychium Siliculosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all