[(Z)-4-methylheptacos-3-enyl] (5S)-5-hydroxyhexanoate

Details

• Internal ID: bf6494fa-f6a4-41fb-a810-911f5687f06f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(Z)-4-methylheptacos-3-enyl] (5S)-5-hydroxyhexanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCC(=CCCOC(=O)CCCC(C)O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCC/C(=C\CCOC(=O)CCC[C@H](C)O)/C
• InChI: InChI=1S/C34H66O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32(2)28-26-31-37-34(36)30-25-29-33(3)35/h28,33,35H,4-27,29-31H2,1-3H3/b32-28-/t33-/m0/s1
• InChI Key: JZUDUXZCXPTNNE-BUZJMFSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₆O₃
• Molecular Weight: 522.90 g/mol
• Exact Mass: 522.50119596 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 14.30
• Atomic LogP (AlogP): 11.02
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	-	0.7033	70.33%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8081	80.81%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9277	92.77%
P-glycoprotein inhibitior	-	0.5177	51.77%
P-glycoprotein substrate	-	0.7987	79.87%
CYP3A4 substrate	+	0.5418	54.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.7671	76.71%
CYP2C9 inhibition	-	0.8547	85.47%
CYP2C19 inhibition	-	0.8631	86.31%
CYP2D6 inhibition	-	0.8948	89.48%
CYP1A2 inhibition	-	0.6511	65.11%
CYP2C8 inhibition	-	0.8673	86.73%
CYP inhibitory promiscuity	-	0.7060	70.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.8416	84.16%
Eye irritation	-	0.5974	59.74%
Skin irritation	-	0.7293	72.93%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6897	68.97%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.5655	56.55%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9155	91.55%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4530	45.30%
Acute Oral Toxicity (c)	IV	0.6228	62.28%
Estrogen receptor binding	+	0.6567	65.67%
Androgen receptor binding	-	0.7178	71.78%
Thyroid receptor binding	-	0.5323	53.23%
Glucocorticoid receptor binding	-	0.4729	47.29%
Aromatase binding	-	0.6475	64.75%
PPAR gamma	+	0.6602	66.02%
Honey bee toxicity	-	0.9314	93.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5642	56.42%
Fish aquatic toxicity	+	0.9664	96.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.61%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.16%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.12%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.71%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.76%	85.94%
CHEMBL299	P17252	Protein kinase C alpha	90.54%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.62%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.88%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	87.87%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.63%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.13%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.34%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.68%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	85.56%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.44%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.73%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.40%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.53%	91.81%
CHEMBL1907	P15144	Aminopeptidase N	83.45%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	83.30%	97.79%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.83%	82.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.66%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.23%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.99%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.85%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.61%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.53%	97.21%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 163188128
• LOTUS: LTS0185458
• wikiData: Q105137586