[3,4,5-Trihydroxy-6-[4-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 15-methylhexadecanoate

Details

• Internal ID: b137a9fe-91ae-46a4-b323-dddeb32b13a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: [3,4,5-trihydroxy-6-[4-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 15-methylhexadecanoate
• InChI: InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3
• InChI Key: NYTQKXXVJXMQSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₈O₈
• Molecular Weight: 983.40 g/mol
• Exact Mass: 982.72617008 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 16.90
• Atomic LogP (AlogP): 14.65
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7428	74.28%
Caco-2	-	0.8569	85.69%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8970	89.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.8170	81.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6318	63.18%
BSEP inhibitior	+	0.9949	99.49%
P-glycoprotein inhibitior	+	0.7552	75.52%
P-glycoprotein substrate	+	0.5805	58.05%
CYP3A4 substrate	+	0.7241	72.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8951	89.51%
CYP3A4 inhibition	-	0.9120	91.20%
CYP2C9 inhibition	-	0.7687	76.87%
CYP2C19 inhibition	-	0.7862	78.62%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.8424	84.24%
CYP2C8 inhibition	+	0.5826	58.26%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7168	71.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.6294	62.94%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7801	78.01%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6130	61.30%
skin sensitisation	-	0.8258	82.58%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6540	65.40%
Acute Oral Toxicity (c)	III	0.6392	63.92%
Estrogen receptor binding	+	0.8449	84.49%
Androgen receptor binding	+	0.7419	74.19%
Thyroid receptor binding	+	0.6118	61.18%
Glucocorticoid receptor binding	+	0.7772	77.72%
Aromatase binding	+	0.5595	55.95%
PPAR gamma	+	0.8005	80.05%
Honey bee toxicity	-	0.7605	76.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9718	97.18%

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	98.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.46%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.14%	96.47%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.12%	96.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.89%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.68%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.80%	93.56%
CHEMBL3524	P56524	Histone deacetylase 4	90.29%	92.97%
CHEMBL3401	O75469	Pregnane X receptor	89.76%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.26%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.47%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.76%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.72%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.39%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.30%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.13%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.71%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.67%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.74%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.53%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.46%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.81%	94.80%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.43%	96.90%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.07%	85.94%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.50%	95.71%
CHEMBL5028	O14672	ADAM10	80.41%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.26%	97.47%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.19%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73229428
• LOTUS: LTS0211922
• wikiData: Q105187679