(+)-Secoisolariciresinoldiglucoside
PubChem CID: 72189390
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| Compound Synonyms | 257930-74-8, (+)-SECOISOLARICIRESINOLDIGLUCOSIDE, (S,S)-Secoisolariciresinol diglucoside, (2R,3R,4S,5S,6R)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-((2S,3S)-2,3-bis((4-hydroxy-3-methoxyphenyl)methyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2391148, SCHEMBL16307887, AKOS040762641, CS-7895, MS-31119, HY-105008, G60993 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C32H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBVBJPHMDABKJV-NNSPVXBOSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.911 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.166 |
| Compound Name | (+)-Secoisolariciresinoldiglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.870464800000003 |
| Inchi | InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all