Pallidol 3, 3''-diglucoside
precursor
Showing entry for Pallidol 3, 3''-diglucoside
Identification
- PhytoHub ID
- PHUB000331
- Name
- Pallidol 3, 3''-diglucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 778.76
- Monoisotopic Mass
- 778.247285272
- Chemical Formula
- C40H42O16
- IUPAC Name
- 2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- BYOGHJOVDNNJNN-OGXFPDPYSA-N
- InChI Identifier
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1
- SMILES
[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
- Structure
Structure for Pallidol 3, 3''-diglucoside
Calculated Properties
- Solubility (ALOGPS)
- 3.89e-01 g/l
- LogS (ALOGPS)
- -3.30
- LogP (ALOGPS)
- 1.52
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 8
- Polar Surface Area
- 279.67999999999995
- Refractivity
- 192.23080000000004
- Polarizability
- 78.49178481147291
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6789465892551747
- pKa (strongest acidic)
- 9.223314669730149
- Number of Rings
- 8
- 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
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Alkyl glycosides", "Benzene and substituted derivatives", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Indanes", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Hydrocarbon derivative", "Indane", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Riesling wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available