1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadecanoyloxypentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: f4bdeb98-ce1b-4f8d-bb63-8c8c9adbd2bd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-octadecanoyloxypentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
• InChI: InChI=1S/C38H68O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35(39)42-30-27-31(2)23-25-33-32(3)24-26-34-37(33,4)28-21-29-38(34,5)36(40)41/h31,33-34H,3,6-30H2,1-2,4-5H3,(H,40,41)
• InChI Key: KWEXFIYALSITBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₈O₄
• Molecular Weight: 588.90 g/mol
• Exact Mass: 588.51176065 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 11.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	-	0.7479	74.79%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7760	77.60%
OATP2B1 inhibitior	-	0.5639	56.39%
OATP1B1 inhibitior	+	0.8219	82.19%
OATP1B3 inhibitior	+	0.8986	89.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6641	66.41%
BSEP inhibitior	+	0.9156	91.56%
P-glycoprotein inhibitior	+	0.6429	64.29%
P-glycoprotein substrate	-	0.5188	51.88%
CYP3A4 substrate	+	0.6744	67.44%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	+	0.5463	54.63%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	-	0.7831	78.31%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.8119	81.19%
CYP2C8 inhibition	+	0.4889	48.89%
CYP inhibitory promiscuity	-	0.6221	62.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8270	82.70%
Skin irritation	-	0.6421	64.21%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3685	36.85%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.6832	68.32%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7003	70.03%
Acute Oral Toxicity (c)	III	0.6625	66.25%
Estrogen receptor binding	+	0.5676	56.76%
Androgen receptor binding	+	0.6102	61.02%
Thyroid receptor binding	-	0.6041	60.41%
Glucocorticoid receptor binding	+	0.5638	56.38%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5718	57.18%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6065	60.65%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.34%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.47%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	97.40%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.09%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.05%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.40%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.24%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.21%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	92.15%	98.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.98%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	91.47%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.65%	96.47%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	89.24%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.63%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.37%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	88.32%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.11%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	87.84%	93.31%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.34%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.05%	92.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.88%	91.81%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.18%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.88%	85.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.71%	82.69%
CHEMBL202	P00374	Dihydrofolate reductase	84.47%	89.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.57%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.05%	93.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.93%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.96%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.44%	94.33%

Plants that contains it

• Juniperus formosana

Cross-Links

• PubChem: 85261961
• LOTUS: LTS0109807
• wikiData: Q105146898