7-[5-(1-Hydroxyhepta-2,4,6-triynyl)-2-oxo-1,3-dioxolan-4-yl]heptanoic acid

Details

• Internal ID: f17cd124-e37a-4f08-9a22-deea7a2ce202
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 7-[5-(1-hydroxyhepta-2,4,6-triynyl)-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
• SMILES (Canonical): C#CC#CC#CC(C1C(OC(=O)O1)CCCCCCC(=O)O)O
• SMILES (Isomeric): C#CC#CC#CC(C1C(OC(=O)O1)CCCCCCC(=O)O)O
• InChI: InChI=1S/C17H18O6/c1-2-3-4-7-10-13(18)16-14(22-17(21)23-16)11-8-5-6-9-12-15(19)20/h1,13-14,16,18H,5-6,8-9,11-12H2,(H,19,20)
• InChI Key: YKIOQZBNOCGEOJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• SCHEMBL2030642
• 7-[5-(1-hydroxyhepta-2,4,6-triynyl)-2-oxo-1,3-dioxolan-4-yl]heptanoic acid
• (4S-(4alpha,5beta(S')))-5-(1-Hydroxy-2,4,6-heptatriynyl)-2-oxo-1,3-dioxolane-4-heptanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6793	67.93%
Caco-2	-	0.6245	62.45%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8473	84.73%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8781	87.81%
P-glycoprotein inhibitior	-	0.8374	83.74%
P-glycoprotein substrate	-	0.8116	81.16%
CYP3A4 substrate	+	0.5096	50.96%
CYP2C9 substrate	+	0.6062	60.62%
CYP2D6 substrate	-	0.8294	82.94%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.9043	90.43%
CYP2C19 inhibition	-	0.8151	81.51%
CYP2D6 inhibition	-	0.9451	94.51%
CYP1A2 inhibition	-	0.8809	88.09%
CYP2C8 inhibition	-	0.8398	83.98%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6013	60.13%
Eye corrosion	-	0.9434	94.34%
Eye irritation	-	0.9255	92.55%
Skin irritation	-	0.7574	75.74%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5509	55.09%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	-	0.9209	92.09%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7040	70.40%
Acute Oral Toxicity (c)	III	0.5029	50.29%
Estrogen receptor binding	+	0.7497	74.97%
Androgen receptor binding	-	0.6515	65.15%
Thyroid receptor binding	+	0.5947	59.47%
Glucocorticoid receptor binding	+	0.5945	59.45%
Aromatase binding	-	0.5518	55.18%
PPAR gamma	-	0.4841	48.41%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5038	50.38%
Fish aquatic toxicity	+	0.6529	65.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.30%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.98%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	85.55%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.67%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.94%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10064457
• LOTUS: LTS0151029
• wikiData: Q77369026