Karpoxanthin

Details

• Internal ID: f8bb1298-b917-4e86-905a-ee22e318c8dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2(C(CC(CC2(C)O)O)(C)C)O)C)C
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]2([C@](C[C@H](CC2(C)C)O)(C)O)O)/C)/C
• InChI: InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
• InChI Key: DJOWTWWHMWQATC-SZYTUFQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₄
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43351033 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.30

Synonyms

• CHEBI:176198
• DTXSID801228879
• 99664-48-9
• (3S,3'R,5R,6R)-beta,beta-Carotene-3,3',5,6(5H,6H)-tetrol
• (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.17%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.00%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	87.28%	95.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.70%	91.71%
CHEMBL3524	P56524	Histone deacetylase 4	86.43%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.23%	95.56%
CHEMBL2004	P48443	Retinoid X receptor gamma	85.69%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.74%	90.17%
CHEMBL1914	P06276	Butyrylcholinesterase	84.17%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.97%	91.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.68%	90.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%

Plants that contains it

• Capsicum annuum
• Lilium lancifolium

Cross-Links

• PubChem: 23258401
• LOTUS: LTS0246217
• wikiData: Q104982617