Flavoxanthin
precursor
Showing entry for Flavoxanthin
Identification
- PhytoHub ID
- PHUB000358
- Name
- Flavoxanthin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 584.885
- Monoisotopic Mass
- 584.422945663
- Chemical Formula
- C40H56O3
- IUPAC Name
- (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol
- InChI Key
- JRHJXXLCNATYLS-NGZWBNMCSA-N
- InChI Identifier
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1
- SMILES
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1
- Structure
Structure for Flavoxanthin
Calculated Properties
- Solubility (ALOGPS)
- 7.82e-04 g/l
- LogS (ALOGPS)
- -5.87
- LogP (ALOGPS)
- 8.13
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 9
- Polar Surface Area
- 49.69
- Refractivity
- 193.62630000000007
- Polarizability
- 73.71179422335373
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.3909953909044286
- pKa (strongest acidic)
- 15.128958926789299
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Carotenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Tetraterpenoids
- Direct Parent Name
- Xanthophylls
- Alternative Parent Names
- ["Benzofurans", "Cyclic alcohols and derivatives", "Dialkyl ethers", "Dihydrofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Secondary alcohols"]
- External Descriptor Annotations
- ["C40 isoprenoids (tetraterpenes)", "Carotenoids", "xanthophyll"]
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Benzofuran", "Cyclic alcohol", "Dialkyl ether", "Dihydrofuran", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Secondary alcohol", "Xanthophyll"]
Spectra from Phytohub
Food Sources
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