(+)-Lyoniresinol 9'-O-glucoside
PubChem CID: 10483388
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| Compound Synonyms | (+)-Lyoniresinol 9'-O-glucoside, 87585-32-8, pteleifoside G, lyoniresinol glucoside, (+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside, MLS000563029, CHEBI:66606, SMR001215805, (+)-Lyoniresinol 3, A-O-, A-D-glucopyranoside, (+)-lyoniresinol 9'-O-beta-D-glucopyranoside, [(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl beta-D-glucopyranoside, CHEMBL464198, SCHEMBL23203493, BDBM94838, (+)-Lyoniresinola9'-O-glucoside, cid_10483388, DTXSID101007668, HMS2268O23, HY-N0952, (+)-lyoniresinol-3a-O-beta-glucoside, AKOS040762638, FS-9487, DA-59435, CS-0016086, E80679, (+)-Lyoniresinol 3alpha-O-beta-D-glucopyranoside, Q27135222, (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-1-(3,5-dimethoxy-4-oxidanyl-phenyl)-3-(hydroxymethyl)-6,8-dimethoxy-7-oxidanyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-6,8-dimethoxy-3-methylol-tetralin-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P00811, Q96KQ7, Q9P0U3, P63092, Q13526, n.a., Q03431 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C28H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQQRNPDHSJDAGV-HQSXISOASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.614 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.656 |
| Compound Name | (+)-Lyoniresinol 9'-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.260699165853661 |
| Inchi | InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barbarea Verna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Blitum Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Orthocaulis Attenuatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scabiosa Pyrenaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all