[5-(1,2,4a,5-Tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enyl] docosanoate

Details

• Internal ID: dfde23f5-7eda-4915-a2bb-9d04b3c9428b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enyl] docosanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(CCC1(C(CCC2(C1CCC=C2C)C)C)C)CO
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(CCC1(C(CCC2(C1CCC=C2C)C)C)C)CO
• InChI: InChI=1S/C42H76O3/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/h26,31,37,39,43H,6-25,27-30,32-35H2,1-5H3
• InChI Key: KMOFPNGOQBTTCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₆O₃
• Molecular Weight: 629.00 g/mol
• Exact Mass: 628.57944628 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 15.90
• Atomic LogP (AlogP): 12.85
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	-	0.7464	74.64%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6339	63.39%
OATP2B1 inhibitior	-	0.5699	56.99%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9042	90.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9452	94.52%
P-glycoprotein inhibitior	+	0.6744	67.44%
P-glycoprotein substrate	-	0.6330	63.30%
CYP3A4 substrate	+	0.6696	66.96%
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	+	0.6321	63.21%
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	-	0.8589	85.89%
Skin irritation	-	0.7955	79.55%
Skin corrosion	-	0.9817	98.17%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7014	70.14%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5017	50.17%
skin sensitisation	-	0.7230	72.30%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6666	66.66%
Acute Oral Toxicity (c)	III	0.5261	52.61%
Estrogen receptor binding	+	0.7257	72.57%
Androgen receptor binding	+	0.5313	53.13%
Thyroid receptor binding	-	0.5624	56.24%
Glucocorticoid receptor binding	+	0.6041	60.41%
Aromatase binding	+	0.5683	56.83%
PPAR gamma	-	0.4842	48.42%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7367	73.67%
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	96.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.85%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	91.33%	97.79%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.50%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	89.26%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.11%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.99%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.72%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.20%	89.63%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.71%	95.50%
CHEMBL299	P17252	Protein kinase C alpha	86.47%	98.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.99%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.87%	93.56%
CHEMBL5028	O14672	ADAM10	82.21%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.41%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.20%	97.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%

Plants that contains it

• Symphyopappus reticulatus

Cross-Links

• PubChem: 163005254
• LOTUS: LTS0246930
• wikiData: Q105143068