Secoisolariciresinol di-O-glucoside
precursor
Showing entry for Secoisolariciresinol di-O-glucoside
Identification
- PhytoHub ID
- PHUB001695
- Name
- Secoisolariciresinol di-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 686.704
- Monoisotopic Mass
- 686.278585401
- Chemical Formula
- C32H46O16
- 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]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- SBVBJPHMDABKJV-PGCJWIIOSA-N
- InChI Identifier
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(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1
- Structure
Structure for Secoisolariciresinol di-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 8.45e-01 g/l
- LogS (ALOGPS)
- -2.91
- LogP (ALOGPS)
- -0.28
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 15
- Polar Surface Area
- 257.67999999999995
- Refractivity
- 164.1136
- Polarizability
- 69.17370903812959
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648377298779328
- pKa (strongest acidic)
- 9.958288819175213
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Lignan glycosides
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Lignan glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Alkyl glycosides", "Anisoles", "Dibenzylbutane lignans", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alkyl glycoside", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Dibenzylbutane lignan skeleton", "Ether", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Lignan glycoside", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available