Canthaxanthin

Details

• Internal ID: a1044cda-0d3c-4902-8fa1-30a5a23a2a66
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• SMILES (Canonical): CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
• SMILES (Isomeric): CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
• InChI: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
• InChI Key: FDSDTBUPSURDBL-DKLMTRRASA-N
• Popularity: 2,076 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₂
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.396730897 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 11.40

Synonyms

• 514-78-3
• Orobronze
• Carophyll Red
• Canthaxanthine
• Cantaxanthin
• beta,beta-Carotene-4,4'-dione
• Food orange 8
• Roxanthin Red 10
• Cantaxanthine
• L-Orange 7
• 4,4'-Dioxo-beta-carotene
• Canthaxanthin (trans)
• CanthaXanthin, Powder
• CI 40850
• all-trans,beta-Carotene-4,4'-dione
• CHEBI:3362
• DTXSID0022727
• E 161g;all-trans-Canthaxanthin
• 4C3C6403MU
• NSC-374110
• NCGC00095896-01
• C.I. Food Orange 8
• All-trans-Canthaxanthin
• 3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(2,4,4-trimethylcyclohex-2-en-1-one)
• Carotene-4,4'-dione, beta-
• CCRIS 3276
• E 161g
• EINECS 208-187-2
• NSC 374110
• Ro 1-9915
• E 161 G
• BRN 1898520
• beta-CAROTENE-4,4'-DIONE, all-trans-
• UNII-4C3C6403MU
• CANTHAXANTHIN (euglenanone)
• MFCD00016364
• CANTHA
• KANTAKISANTIN
• Canthaxanthin, tech.
• LUCANTIN RED
• Isomer of Canthaxanthin
• 4,4'-Diketo-b-carotene
• CI-FOOD ORANGE 8
• CANTHAXANTHIN [MI]
• beta-Carotin-4,4?-dione
• CANTHAXANTHIN [FCC]
• 4,4'-Diketo-beta-carotene
• SCHEMBL19618
• 4-07-00-02680 (Beilstein Handbook Reference)
• CANTHAXANTHIN [MART.]
• E161g
• INS NO.161G
• SPECTRUM1504204
• CANTHAXANTHIN [WHO-DD]
• DTXCID002727
• INS-161G
• CHEMBL1329004
• SCHEMBL12920083
• CANTHAXANTHIN (E 161G)
• FDSDTBUPSURDBL-DKLMTRRASA-N
• CI 40850 [INCI]
• HMS2089K15
• HY-B1960
• Tox21_111533
• all-trans-beta-carotene-4,4'-dione
• Canthaxanthin, >=95.0% (HPLC)
• E-161G
• LMPR01070264
• NSC374110
• .BETA.-CAROTENE-4,4'-DIONE
• AKOS040758832
• 4,4'-DIKETO-.BETA.-CAROTENE
• CCG-207976
• CS-6879
• 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• CAS-514-78-3
• LS-15425
• RO-19915
• Canthaxanthin (trans), analytical standard
• Canthaxanthine 10 microg/mL in Acetonitrile
• CI-(1975)NO.40850
• C08583
• AB00053349-02
• Q385657
• W-105885
• 3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(2,4,4-trimethylcyclohex-2-enone)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	94.00%	94.75%
CHEMBL4040	P28482	MAP kinase ERK2	93.00%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	92.29%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2004	P48443	Retinoid X receptor gamma	91.46%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	86.40%	91.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.99%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.06%	100.00%

Plants that contains it

• Hippophae rhamnoides
• Metasequoia glyptostroboides
• Valeriana officinalis

Cross-Links

• PubChem: 5281227
• LOTUS: LTS0154130
• wikiData: Q385657