[5-[2,5,5,8a-tetramethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] 3-hydroxyoctadecanoate

Details

• Internal ID: a71cff37-5caf-4dde-91e4-5f85d7fd92bb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters
• IUPAC Name: [5-[2,5,5,8a-tetramethyl-2-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] 3-hydroxyoctadecanoate
• InChI: InChI=1S/C43H78O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-33(45)29-37(47)50-28-24-32(30-44)21-22-36-42(4)26-19-25-41(2,3)35(42)23-27-43(36,5)52-40-39(49)38(48)34(46)31-51-40/h24,33-36,38-40,44-46,48-49H,6-23,25-31H2,1-5H3
• InChI Key: OCSCUKHGZXPCFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₈O₉
• Molecular Weight: 739.10 g/mol
• Exact Mass: 738.56458406 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 7.92
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8647	86.47%
Caco-2	-	0.8528	85.28%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7964	79.64%
OATP2B1 inhibitior	-	0.5696	56.96%
OATP1B1 inhibitior	+	0.8412	84.12%
OATP1B3 inhibitior	-	0.2661	26.61%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.9145	91.45%
P-glycoprotein inhibitior	+	0.7171	71.71%
P-glycoprotein substrate	+	0.5915	59.15%
CYP3A4 substrate	+	0.7287	72.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.7842	78.42%
CYP2C9 inhibition	-	0.8122	81.22%
CYP2C19 inhibition	-	0.8026	80.26%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.8376	83.76%
CYP2C8 inhibition	+	0.6964	69.64%
CYP inhibitory promiscuity	-	0.9162	91.62%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7075	70.75%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.6185	61.85%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6925	69.25%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7228	72.28%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	+	0.7247	72.47%
Androgen receptor binding	+	0.6841	68.41%
Thyroid receptor binding	-	0.5924	59.24%
Glucocorticoid receptor binding	-	0.4710	47.10%
Aromatase binding	+	0.6309	63.09%
PPAR gamma	+	0.6145	61.45%
Honey bee toxicity	-	0.7623	76.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5829	58.29%
Fish aquatic toxicity	+	0.9619	96.19%

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	99.49%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.06%	97.29%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.50%	89.63%
CHEMBL325	Q13547	Histone deacetylase 1	95.27%	95.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.33%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.09%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.08%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.06%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.06%	96.38%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	91.89%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	91.36%	92.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	91.27%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.92%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.29%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.77%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.51%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.18%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.10%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.52%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	86.30%	98.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.82%	82.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.38%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.21%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.86%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.65%	95.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.27%	90.24%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.21%	98.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.93%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.54%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.20%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.58%	96.77%
CHEMBL2514	O95665	Neurotensin receptor 2	81.95%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.35%	90.08%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.67%	92.32%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.27%	100.00%

Plants that contains it

• Eschenbachia blinii

Cross-Links

• PubChem: 73798303
• LOTUS: LTS0113269
• wikiData: Q105189536