(3S,4R,5S,6S)-2-[(3S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaen-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 37106904-d2eb-48e2-ad0f-8b24befe4725
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: (3S,4R,5S,6S)-2-[(3S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-6,8,10,12,14,16,18,20,22,24-decaen-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC(CCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]([C@@H](C(O1)O[C@@H](CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
• InChI: InChI=1S/C46H68O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-25,27,37-38,40-44,47-51H,26,28-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41+,42+,43-,44?/m0/s1
• InChI Key: JWQCETJJOVMVED-QFDQEAMISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈O₇
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.49650450 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 9.80

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	94.83%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.96%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.89%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.67%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.49%	96.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	84.30%	91.67%
CHEMBL1870	P28702	Retinoid X receptor beta	84.26%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.89%	99.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.46%	97.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.39%	97.25%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.01%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.71%	97.36%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.80%	93.85%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.23%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL2004	P48443	Retinoid X receptor gamma	80.97%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.61%	96.47%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.46%	92.50%

Plants that contains it

• Ambrosia confertiflora
• Artemisia ludoviciana
• Schistostephium heptalobum
• Tanacetum parthenium
• Tanacetum praeteritum

Cross-Links

• PubChem: 139585140
• LOTUS: LTS0264737
• wikiData: Q105188861