Pallidol
precursor
Showing entry for Pallidol
Identification
- PhytoHub ID
- PHUB000319
- Name
- Pallidol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 454.478
- Monoisotopic Mass
- 454.141638428
- Chemical Formula
- C28H22O6
- IUPAC Name
- (1R,8R,9R,16R)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
- InChI Key
- YNVJOQCPHWKWSO-ZBVBGGFBSA-N
- InChI Identifier
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1
- SMILES
[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
- Structure
Structure for Pallidol
Calculated Properties
- Solubility (ALOGPS)
- 5.64e-03 g/l
- LogS (ALOGPS)
- -4.91
- LogP (ALOGPS)
- 3.71
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 2
- Polar Surface Area
- 121.38000000000001
- Refractivity
- 127.94200000000001
- Polarizability
- 47.85622388938447
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.450553092421561
- pKa (strongest acidic)
- 9.07366583123471
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 76173
- PubChem
- 484757
- MetaboLights
- MTBLC76173
- Phenol-Explorer
- 588
- PeakForestCompound
- 000279
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Indanes
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Indanes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Polyols"]
- External Descriptor Annotations
- ["carbopolycyclic compound", "polyphenol", "stilbenoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homopolycyclic compound", "Hydrocarbon derivative", "Indane", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape wine | Beverages, Alcoholic | Publications | Show | |
| Red wine | Beverages, Alcoholic | Publications | Show | |
| rhubarb root | Vegetables, Root vegetables | Publications | Show |
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