methyl (Z)-8-hydroxydec-2-en-4,6-diynoate

Details

• Internal ID: 49c997d4-88b7-445e-9a2b-0edff8aa9ccb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl (Z)-8-hydroxydec-2-en-4,6-diynoate
• SMILES (Canonical): CCC(C#CC#CC=CC(=O)OC)O
• SMILES (Isomeric): CCC(C#CC#C/C=C\C(=O)OC)O
• InChI: InChI=1S/C11H12O3/c1-3-10(12)8-6-4-5-7-9-11(13)14-2/h7,9-10,12H,3H2,1-2H3/b9-7-
• InChI Key: KQTZHPPDJBRICX-CLFYSBASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-Decene-4,6-diynoic acid, 8-hydroxy-, methyl ester, (2Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6540	65.40%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7373	73.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8297	82.97%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.8630	86.30%
CYP3A4 substrate	-	0.5610	56.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.9405	94.05%
CYP2C9 inhibition	-	0.9457	94.57%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	-	0.8886	88.86%
CYP2C8 inhibition	-	0.9026	90.26%
CYP inhibitory promiscuity	-	0.8940	89.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5115	51.15%
Carcinogenicity (trinary)	Non-required	0.7282	72.82%
Eye corrosion	+	0.5974	59.74%
Eye irritation	+	0.5309	53.09%
Skin irritation	+	0.6346	63.46%
Skin corrosion	+	0.6637	66.37%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4415	44.15%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	-	0.5511	55.11%
skin sensitisation	+	0.7605	76.05%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7056	70.56%
Estrogen receptor binding	-	0.7234	72.34%
Androgen receptor binding	-	0.6942	69.42%
Thyroid receptor binding	-	0.5338	53.38%
Glucocorticoid receptor binding	-	0.5371	53.71%
Aromatase binding	-	0.6534	65.34%
PPAR gamma	-	0.7034	70.34%
Honey bee toxicity	-	0.8336	83.36%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.6517	65.17%

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	95.91%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.04%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.47%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.46%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.54%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.01%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.80%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.29%	94.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.94%	95.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.70%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.50%	98.75%

Plants that contains it

• Actinidia polygama
• Erigeron canadensis

Cross-Links

• PubChem: 6475135
• NPASS: NPC59386