3-[2-(5-Hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate

Details

• Internal ID: f1e8b6cc-171a-4834-8151-7665de5f5534
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 3-[2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)C
• SMILES (Isomeric): CCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)C
• InChI: InChI=1S/C40H68O4/c1-9-10-11-12-13-14-15-23-39(43)44-29-18-22-37-36(34(6)30-41)26-25-35(7)40(37,8)28-17-21-33(5)38(42)27-24-32(4)20-16-19-31(2)3/h19,21,24,30,35,37-38,42H,9-18,20,22-23,25-29H2,1-8H3
• InChI Key: RHWGELGQTCGCNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₄
• Molecular Weight: 613.00 g/mol
• Exact Mass: 612.51176065 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 12.00
• Atomic LogP (AlogP): 11.19
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.7455	74.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8927	89.27%
OATP2B1 inhibitior	-	0.5699	56.99%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9863	98.63%
P-glycoprotein inhibitior	+	0.7967	79.67%
P-glycoprotein substrate	+	0.6587	65.87%
CYP3A4 substrate	+	0.7084	70.84%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.8992	89.92%
CYP3A4 inhibition	-	0.5637	56.37%
CYP2C9 inhibition	-	0.7850	78.50%
CYP2C19 inhibition	-	0.8808	88.08%
CYP2D6 inhibition	-	0.8703	87.03%
CYP1A2 inhibition	-	0.8581	85.81%
CYP2C8 inhibition	+	0.7118	71.18%
CYP inhibitory promiscuity	-	0.7254	72.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9101	91.01%
Skin irritation	-	0.5921	59.21%
Skin corrosion	-	0.9885	98.85%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8364	83.64%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6608	66.08%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5216	52.16%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6620	66.20%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.7849	78.49%
Androgen receptor binding	+	0.6138	61.38%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	+	0.7773	77.73%
Aromatase binding	+	0.6425	64.25%
PPAR gamma	+	0.5510	55.10%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6042	60.42%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.92%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.60%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.60%	92.86%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	92.21%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.18%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.76%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.19%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.00%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	88.57%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	88.06%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.90%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.84%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.49%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.88%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.15%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	85.41%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.71%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.51%	95.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.49%	85.94%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.44%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.41%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.65%	97.79%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.83%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.72%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.33%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.17%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.27%	93.03%

Plants that contains it

• Iris pseudacorus

Cross-Links

• PubChem: 162997085
• LOTUS: LTS0006864
• wikiData: Q105236661