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

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 Online Resources

No spectra information available

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

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