Secoisolariciresinol diglucoside
PubChem CID: 9917980
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| Compound Synonyms | Secoisolariciresinol diglucoside, 158932-33-3, 148244-82-0, (R,R)-Secoisolariciresinol diglucoside, Bmhb-diglc, Secoisolarisiresinol diglucoside, Seco-isolariciresinol diglucoside, T9281L29MV, UNII-T9281L29MV, Secoisolariciresinol diglycoside, Secoisolariciresinol-Diglucoside, DTXSID40432760, (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(((2R,3R)-2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diyl)bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol), (2R,3R,4S,5S,6R)-2-[(2R,3R)-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, SDG, 2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside, rac Secoisolariciresinol Diglucoside, (2R,3R)-2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)-1,4-butanediyl bis-beta-D-glucopyranoside, C32H46O16, SecoisolariciresinolDiglucoside, Secoisolariciresinol Diglycoside, Seco-Isolariciresinol Diglycoside, Secoisolariciresinol hydrochloride, (R,R)-SDG, (R,R)-LGM2605, FlaxseedLigans(SDG), (R,R)-SDG, CHEMBL2425486, SCHEMBL16307898, Secoisolariciresinol Diglucoside?, HY-N6937R, DTXCID60383588, HY-N6937, IGA93233, s3780, AKOS030573403, CCG-270376, AC-34917, DA-67514, MS-31118, CS-0100998, E1451, C22584, (R,R)-Secoisolariciresinol diglucoside (Standard), Q4161320, BRD-K77320845-001-01-2, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-.BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS-, beta-D-GLUCOPYRANOSIDE, (2R,3R)-2,3-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-1,4-BUTANEDIYL BIS- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC(CC2CCCCC2)C(CCC2CCCCC2)CC2CCCCC2)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans, Dibenzylbutane lignans |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@@H][C@@H]Ccccccc6)OC)))O))))))CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))Ccccccc6)OC)))O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(CC(COC2CCCCO2)C(COC2CCCCO2)CC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,3R)-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 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O16 |
| Scaffold Graph Node Bond Level | c1ccc(CC(COC2CCCCO2)C(COC2CCCCO2)Cc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBVBJPHMDABKJV-PGCJWIIOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -1.859 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.233 |
| Synonyms | secoisolariciresinol diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC |
| Compound Name | Secoisolariciresinol diglucoside |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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+/m0/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 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Linum Album (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Linum Catharticum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Linum Crispum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Linum Perenne (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all