[(3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentyl] docosanoate

Details

• Internal ID: 5b09fc0a-36c9-4538-8d5b-7e2a79989ccd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [(3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentyl] docosanoate
• InChI: InChI=1S/C42H78O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-40(44)45-34-31-38(35-43)30-33-42(5)37(3)29-32-41(4)36(2)26-25-27-39(41)42/h26,37-39,43H,6-25,27-35H2,1-5H3/t37-,38-,39+,41+,42+/m1/s1
• InChI Key: OABMALDCHRBGES-UYZWCBRUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₈O₃
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.59509635 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 16.00
• Atomic LogP (AlogP): 12.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.7618	76.18%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6339	63.39%
OATP2B1 inhibitior	-	0.5672	56.72%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9042	90.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9427	94.27%
P-glycoprotein inhibitior	+	0.6661	66.61%
P-glycoprotein substrate	-	0.6353	63.53%
CYP3A4 substrate	+	0.6784	67.84%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.5685	56.85%
CYP2C9 inhibition	-	0.6339	63.39%
CYP2C19 inhibition	-	0.6241	62.41%
CYP2D6 inhibition	-	0.8784	87.84%
CYP1A2 inhibition	-	0.8186	81.86%
CYP2C8 inhibition	+	0.5664	56.64%
CYP inhibitory promiscuity	-	0.5388	53.88%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5629	56.29%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8575	85.75%
Skin irritation	-	0.7955	79.55%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	-	0.8566	85.66%
Human Ether-a-go-go-Related Gene inhibition	+	0.7060	70.60%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5642	56.42%
skin sensitisation	-	0.7230	72.30%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7377	73.77%
Acute Oral Toxicity (c)	III	0.5261	52.61%
Estrogen receptor binding	+	0.7201	72.01%
Androgen receptor binding	-	0.4864	48.64%
Thyroid receptor binding	-	0.5660	56.60%
Glucocorticoid receptor binding	+	0.6070	60.70%
Aromatase binding	+	0.5949	59.49%
PPAR gamma	+	0.5354	53.54%
Honey bee toxicity	-	0.9112	91.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6867	68.67%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.45%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.88%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	94.80%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.85%	97.09%
CHEMBL299	P17252	Protein kinase C alpha	92.00%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.14%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.94%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	88.59%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.49%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.88%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.87%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.14%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.33%	91.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.72%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.11%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	82.59%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.28%	86.33%
CHEMBL4072	P07858	Cathepsin B	82.24%	93.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.22%	85.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.10%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.04%	96.90%
CHEMBL3045	P05771	Protein kinase C beta	80.89%	97.63%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.72%	89.05%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.16%	96.00%

Plants that contains it

• Symphyopappus reticulatus

Cross-Links

• PubChem: 163094143
• LOTUS: LTS0028447
• wikiData: Q105188578