Modiolin

Details

• Internal ID: a2ec9683-e294-454e-9aeb-ea286f698223
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate
• SMILES (Canonical): CCOC(=O)C=CC=CCCCC(C)O
• SMILES (Isomeric): CCOC(=O)/C=C\C=C\CCC[C@@H](C)O
• InChI: InChI=1S/C12H20O3/c1-3-15-12(14)10-8-6-4-5-7-9-11(2)13/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b6-4+,10-8-/t11-/m1/s1
• InChI Key: LTHMZLZFQXPZHS-BTIHDQLTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• ethyl (r,2z,4e)-9-hydroxydeca-2,4-dienoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	+	0.8596	85.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8023	80.23%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6236	62.36%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9330	93.30%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8924	89.24%
CYP3A4 inhibition	-	0.8958	89.58%
CYP2C9 inhibition	-	0.9116	91.16%
CYP2C19 inhibition	-	0.9174	91.74%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.6016	60.16%
CYP2C8 inhibition	-	0.9398	93.98%
CYP inhibitory promiscuity	-	0.8151	81.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6904	69.04%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.5688	56.88%
Skin irritation	+	0.6031	60.31%
Skin corrosion	-	0.5190	51.90%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5890	58.90%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6099	60.99%
skin sensitisation	+	0.7080	70.80%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8983	89.83%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4742	47.42%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	-	0.6415	64.15%
Androgen receptor binding	-	0.7882	78.82%
Thyroid receptor binding	-	0.7223	72.23%
Glucocorticoid receptor binding	+	0.7591	75.91%
Aromatase binding	-	0.6716	67.16%
PPAR gamma	-	0.7306	73.06%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7803	78.03%

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	93.55%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.67%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.55%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.82%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.42%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.17%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.94%	97.29%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.39%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.07%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.61%	96.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.63%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.03%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	81.69%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10889211
• LOTUS: LTS0153172
• wikiData: Q75063989