3-[(1S,2S,3S,6Z)-2-[(3E,5R,7E)-5-acetyloxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate

Details

• Internal ID: 84393e8a-870e-4985-9e19-60c6d5b7b9da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[(1S,2S,3S,6Z)-2-[(3E,5R,7E)-5-acetyloxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
• InChI: InChI=1S/C42H70O6/c1-10-11-12-13-14-15-16-24-40(45)47-30-19-23-38-37(35(6)31-43)27-29-42(9,46)41(38,8)28-18-22-34(5)39(48-36(7)44)26-25-33(4)21-17-20-32(2)3/h20,22,25,31,38-39,46H,10-19,21,23-24,26-30H2,1-9H3/b33-25+,34-22+,37-35-/t38-,39+,41-,42-/m0/s1
• InChI Key: RUGXEKJDFWNRGN-CYRMKCNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₆
• Molecular Weight: 671.00 g/mol
• Exact Mass: 670.51723995 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 11.00
• Atomic LogP (AlogP): 10.87
• H-Bond Acceptor: 6
• 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	+	0.9925	99.25%
Caco-2	-	0.7792	77.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9230	92.30%
OATP2B1 inhibitior	+	0.5706	57.06%
OATP1B1 inhibitior	+	0.8519	85.19%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5891	58.91%
BSEP inhibitior	+	0.9949	99.49%
P-glycoprotein inhibitior	+	0.7937	79.37%
P-glycoprotein substrate	+	0.6393	63.93%
CYP3A4 substrate	+	0.7303	73.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9125	91.25%
CYP3A4 inhibition	-	0.6633	66.33%
CYP2C9 inhibition	-	0.7267	72.67%
CYP2C19 inhibition	-	0.8740	87.40%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	-	0.8996	89.96%
CYP2C8 inhibition	+	0.7082	70.82%
CYP inhibitory promiscuity	-	0.8666	86.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6351	63.51%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.6153	61.53%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7772	77.72%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6392	63.92%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6438	64.38%
Acute Oral Toxicity (c)	III	0.6302	63.02%
Estrogen receptor binding	+	0.7981	79.81%
Androgen receptor binding	+	0.6651	66.51%
Thyroid receptor binding	+	0.5278	52.78%
Glucocorticoid receptor binding	+	0.7554	75.54%
Aromatase binding	+	0.6434	64.34%
PPAR gamma	+	0.6131	61.31%
Honey bee toxicity	-	0.7661	76.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7342	73.42%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.49%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.13%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	95.48%	98.03%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.10%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.71%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.17%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	91.83%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.76%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.62%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.57%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.68%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.58%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.97%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.75%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.10%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.07%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	86.00%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.23%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.20%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.74%	95.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.34%	85.94%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.25%	98.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.20%	89.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL3891	P07384	Calpain 1	82.66%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.61%	90.08%
CHEMBL233	P35372	Mu opioid receptor	82.58%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.24%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.14%	85.30%
CHEMBL5255	O00206	Toll-like receptor 4	81.12%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.05%	97.25%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.01%	92.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.85%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.60%	93.03%

Plants that contains it

• Iris domestica

Cross-Links

• PubChem: 162929299
• LOTUS: LTS0165176
• wikiData: Q105245613