Secoisolariciresinol
precursor
Showing entry for Secoisolariciresinol
Identification
- PhytoHub ID
- PHUB001385
- Name
- Secoisolariciresinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 362.422
- Monoisotopic Mass
- 362.172938557
- Chemical Formula
- C20H26O6
- IUPAC Name
- (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
- InChI Key
- PUETUDUXMCLALY-HOTGVXAUSA-N
- InChI Identifier
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
- SMILES
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1
- Structure
Structure for Secoisolariciresinol
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 9
- Polar Surface Area
- 99.38000000000001
- Refractivity
- 99.287
- Polarizability
- 38.645028122138655
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.6032091933503647
- pKa (strongest acidic)
- 9.963198441804694
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 65004
- PubChem
- 65373
- Chemistry Dashboard
- DTXSID50183615
- MetaboLights
- MTBLC65004
- FooDB (Compounds)
- FDB021314
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found