4-[2-(4-Hydroxypent-2-en-1-yl)-3-oxocyclopentyl]butanoic acid

Details

• Internal ID: 42ecc683-ad16-40f1-8cf2-494573454e96
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Short-chain hydroxy acids and derivatives
• IUPAC Name: 4-[2-(4-hydroxypent-2-enyl)-3-oxocyclopentyl]butanoic acid
• InChI: InChI=1S/C14H22O4/c1-10(15)4-2-6-12-11(8-9-13(12)16)5-3-7-14(17)18/h2,4,10-12,15H,3,5-9H2,1H3,(H,17,18)
• InChI Key: PXFGJCCEZSDTQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• DTXSID70769910
• 4-[2-(4-Hydroxypent-2-en-1-yl)-3-oxocyclopentyl]butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9023	90.23%
Caco-2	-	0.6485	64.85%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9117	91.17%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8662	86.62%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.8474	84.74%
CYP3A4 substrate	-	0.5091	50.91%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.9341	93.41%
CYP2C9 inhibition	-	0.9617	96.17%
CYP2C19 inhibition	-	0.9519	95.19%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.9512	95.12%
CYP2C8 inhibition	-	0.9264	92.64%
CYP inhibitory promiscuity	-	0.9822	98.22%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.7416	74.16%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.6389	63.89%
Skin irritation	-	0.6338	63.38%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7078	70.78%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	-	0.8356	83.56%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7849	78.49%
Acute Oral Toxicity (c)	III	0.8109	81.09%
Estrogen receptor binding	-	0.7701	77.01%
Androgen receptor binding	-	0.5619	56.19%
Thyroid receptor binding	-	0.6304	63.04%
Glucocorticoid receptor binding	-	0.5818	58.18%
Aromatase binding	-	0.8482	84.82%
PPAR gamma	+	0.5796	57.96%
Honey bee toxicity	-	0.9631	96.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9148	91.48%

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	95.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.98%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.03%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.50%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.25%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71343294
• LOTUS: LTS0166199
• wikiData: Q82729332