4-[2-(3-Hydroxybutyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid

Details

• Internal ID: 377aa7e2-1f03-4314-b7ee-97c8e8552b3e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 4-[2-(3-hydroxybutyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
• InChI: InChI=1S/C15H26O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h11-13,16H,1,5-9H2,2-4H3,(H,17,18)
• InChI Key: RFRFRFCFKSGCHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.6455	64.55%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7485	74.85%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8814	88.14%
P-glycoprotein inhibitior	-	0.9087	90.87%
P-glycoprotein substrate	-	0.7817	78.17%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	-	0.6226	62.26%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.6708	67.08%
CYP2C9 inhibition	-	0.8040	80.40%
CYP2C19 inhibition	-	0.8628	86.28%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.8109	81.09%
CYP2C8 inhibition	-	0.9548	95.48%
CYP inhibitory promiscuity	-	0.9231	92.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9674	96.74%
Eye irritation	+	0.6051	60.51%
Skin irritation	+	0.5199	51.99%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5920	59.20%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	+	0.6958	69.58%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6800	68.00%
Acute Oral Toxicity (c)	III	0.6590	65.90%
Estrogen receptor binding	-	0.8249	82.49%
Androgen receptor binding	-	0.7261	72.61%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7369	73.69%
Aromatase binding	-	0.6018	60.18%
PPAR gamma	-	0.6888	68.88%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.86%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.09%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.55%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.45%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.73%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.65%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.05%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%

Plants that contains it

• Montanoa karwinskii

Cross-Links

• PubChem: 162982465
• LOTUS: LTS0107956
• wikiData: Q105235550