8-[2-(3-Hydroxyhept-1-enyl)-5-oxocyclopenten-1-yl]oct-6-enoic acid

Details

• Internal ID: e94a1449-4401-4e7e-950e-0702826f1ac0
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 8-[2-(3-hydroxyhept-1-enyl)-5-oxocyclopenten-1-yl]oct-6-enoic acid
• InChI: InChI=1S/C20H30O4/c1-2-3-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-4-6-8-11-20(23)24/h5,7,12,14,17,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)
• InChI Key: IROXPWJOFNFEAI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.7113	71.13%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8517	85.17%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.7846	78.46%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7820	78.20%
BSEP inhibitior	+	0.7330	73.30%
P-glycoprotein inhibitior	-	0.7427	74.27%
P-glycoprotein substrate	-	0.8091	80.91%
CYP3A4 substrate	+	0.5190	51.90%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.9176	91.76%
CYP2C9 inhibition	-	0.9345	93.45%
CYP2C19 inhibition	-	0.8710	87.10%
CYP2D6 inhibition	-	0.8576	85.76%
CYP1A2 inhibition	-	0.9010	90.10%
CYP2C8 inhibition	-	0.8259	82.59%
CYP inhibitory promiscuity	-	0.9411	94.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7139	71.39%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7967	79.67%
Skin irritation	-	0.5593	55.93%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.8837	88.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7084	70.84%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5946	59.46%
skin sensitisation	-	0.7478	74.78%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8593	85.93%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	+	0.6758	67.58%
Androgen receptor binding	-	0.5666	56.66%
Thyroid receptor binding	-	0.5214	52.14%
Glucocorticoid receptor binding	+	0.6522	65.22%
Aromatase binding	-	0.6152	61.52%
PPAR gamma	+	0.7375	73.75%
Honey bee toxicity	-	0.9691	96.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.94%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	91.25%	97.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.31%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.54%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.02%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.78%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	88.76%	89.63%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.70%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.04%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.79%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162988095
• LOTUS: LTS0140044
• wikiData: Q105119002