Vescalin
precursor
Showing entry for Vescalin
Identification
- PhytoHub ID
- PHUB000750
- Name
- Vescalin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 632.439
- Monoisotopic Mass
- 632.064963804
- Chemical Formula
- C27H20O18
- IUPAC Name
- (1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione
- InChI Key
- PPUHUWSVCUJGTD-WGPLYWIGSA-N
- InChI Identifier
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1
- SMILES
OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.38e+01 g/l
- LogS (ALOGPS)
- -1.66
- LogP (ALOGPS)
- 1.14
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 1
- Polar Surface Area
- 321.66
- Refractivity
- 142.0789
- Polarizability
- 55.46560398118081
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.356890359953937
- pKa (strongest acidic)
- 6.820756825957909
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Ellagitannins
- Sub-class
- Not Available
Spectra from Phytohub
Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
---|---|---|---|---|---|---|
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