[3,4,5-Trihydroxy-6-[3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

Details

• Internal ID: 5d0f7ce4-c006-4e6d-bc19-330fbb9dc9bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: [3,4,5-trihydroxy-6-[3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
• InChI: InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3
• InChI Key: RDUYXVUZPBWYNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₄O₇
• Molecular Weight: 939.40 g/mol
• Exact Mass: 938.69995533 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 17.20
• Atomic LogP (AlogP): 14.90
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6958	69.58%
Caco-2	-	0.8546	85.46%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9127	91.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7533	75.33%
OATP1B3 inhibitior	-	0.2227	22.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5776	57.76%
BSEP inhibitior	+	0.9964	99.64%
P-glycoprotein inhibitior	+	0.7595	75.95%
P-glycoprotein substrate	+	0.5433	54.33%
CYP3A4 substrate	+	0.7365	73.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.7358	73.58%
CYP2C19 inhibition	-	0.7811	78.11%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	+	0.6136	61.36%
CYP inhibitory promiscuity	-	0.8784	87.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7059	70.59%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9024	90.24%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.8162	81.62%
Human Ether-a-go-go-Related Gene inhibition	+	0.8090	80.90%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5417	54.17%
skin sensitisation	-	0.8260	82.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6163	61.63%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	+	0.8506	85.06%
Androgen receptor binding	+	0.7352	73.52%
Thyroid receptor binding	+	0.6222	62.22%
Glucocorticoid receptor binding	+	0.7894	78.94%
Aromatase binding	+	0.5535	55.35%
PPAR gamma	+	0.8025	80.25%
Honey bee toxicity	-	0.7392	73.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9812	98.12%

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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.95%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.47%	96.47%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.52%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	92.99%	95.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.86%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.11%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.11%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.36%	89.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	89.31%	91.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.12%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	88.21%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.09%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.91%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.11%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.97%	98.75%
CHEMBL1914	P06276	Butyrylcholinesterase	86.89%	95.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.77%	85.31%
CHEMBL1829	O15379	Histone deacetylase 3	86.70%	95.00%
CHEMBL237	P41145	Kappa opioid receptor	86.33%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.97%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	85.94%	89.63%
CHEMBL1870	P28702	Retinoid X receptor beta	85.79%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.58%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.15%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.52%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.31%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.60%	94.00%
CHEMBL5028	O14672	ADAM10	82.30%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.14%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	81.53%	100.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	81.34%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.19%	90.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.85%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74089759
• LOTUS: LTS0015625
• wikiData: Q104196505