Hopeaphenol
precursor
Showing entry for Hopeaphenol
Identification
- PhytoHub ID
- PHUB001567
- Name
- Hopeaphenol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 906.94
- Monoisotopic Mass
- 906.267626792
- Chemical Formula
- C56H42O12
- IUPAC Name
- (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
- InChI Key
- YQQUILZPDYJDQJ-ZFGQVWOOSA-N
- InChI Identifier
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1
- SMILES
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1
- Structure
Structure for Hopeaphenol
Calculated Properties
- Solubility (ALOGPS)
- 1.25e-03 g/l
- LogS (ALOGPS)
- -5.86
- LogP (ALOGPS)
- 6.06
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 5
- Polar Surface Area
- 220.75999999999996
- Refractivity
- 253.1100000000002
- Polarizability
- 93.03166297244499
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.453797325975367
- pKa (strongest acidic)
- 8.690628616990859
- Number of Rings
- 12
- 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
- Stilbenes
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| red African wine | Beverages, Alcoholic | Publications | Show | |
| rosé African wine | Beverages, Alcoholic | Publications | Show | |
| white African 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 in Metabolism
No data on inter-individual variations available