3-Oxooctyl 4-hydroxybenzoate

Details

• Internal ID: d57a7242-30c6-466a-b366-78fde7e9986e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 3-oxooctyl 4-hydroxybenzoate
• SMILES (Canonical): CCCCCC(=O)CCOC(=O)C1=CC=C(C=C1)O
• SMILES (Isomeric): CCCCCC(=O)CCOC(=O)C1=CC=C(C=C1)O
• InChI: InChI=1S/C15H20O4/c1-2-3-4-5-13(16)10-11-19-15(18)12-6-8-14(17)9-7-12/h6-9,17H,2-5,10-11H2,1H3
• InChI Key: SOUQDMLFGLETOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7941	79.41%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8865	88.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6869	68.69%
P-glycoprotein inhibitior	-	0.8579	85.79%
P-glycoprotein substrate	-	0.7615	76.15%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.8365	83.65%
CYP3A4 inhibition	-	0.6649	66.49%
CYP2C9 inhibition	-	0.7951	79.51%
CYP2C19 inhibition	+	0.5603	56.03%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	-	0.6344	63.44%
CYP2C8 inhibition	+	0.8469	84.69%
CYP inhibitory promiscuity	-	0.9038	90.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6589	65.89%
Eye corrosion	-	0.9740	97.40%
Eye irritation	+	0.9170	91.70%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5101	51.01%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5176	51.76%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.7603	76.03%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.5902	59.02%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.7464	74.64%
Thyroid receptor binding	-	0.5346	53.46%
Glucocorticoid receptor binding	-	0.6056	60.56%
Aromatase binding	+	0.6157	61.57%
PPAR gamma	+	0.6103	61.03%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5794	57.94%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.96%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.21%	92.08%
CHEMBL240	Q12809	HERG	88.79%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.80%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	82.11%	97.79%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.93%	100.00%
CHEMBL3891	P07384	Calpain 1	81.86%	93.04%

Plants that contains it

• Salvia bucharica

Cross-Links

• PubChem: 162876771
• LOTUS: LTS0250739
• wikiData: Q105257224