Cucurbitaxanthin A

Details

• Internal ID: 2bbab60a-7e2f-4b91-8117-55301a1b95cb
• 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-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(O2)CC3(C)O)(C)C)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@@]23[C@](C[C@@H](O2)CC3(C)C)(C)O)/C)/C
• InChI: InChI=1S/C40H56O3/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)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,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: LMIFPRVTIOZTJN-SZYTUFQFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₃
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.42294564 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 10.30

Synonyms

• 103955-77-7
• (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-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
• CHEBI:192915
• DTXSID401315840
• Q63409473
• (1R,2R,4S)-1-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((R)-4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

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	93.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.04%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL1870	P28702	Retinoid X receptor beta	86.73%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL2004	P48443	Retinoid X receptor gamma	85.47%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.48%	92.94%
CHEMBL3524	P56524	Histone deacetylase 4	82.88%	92.97%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.78%	91.71%
CHEMBL2061	P19793	Retinoid X receptor alpha	82.20%	91.67%
CHEMBL2996	Q05655	Protein kinase C delta	82.05%	97.79%

Plants that contains it

• Capsicum annuum
• Cucurbita maxima

Cross-Links

• PubChem: 11433225
• LOTUS: LTS0063142
• wikiData: Q63409473