3-Oxodecyl 4-hydroxybenzoate

Details

• Internal ID: 7f5ac44d-b958-443b-a5b6-da3d3a55d868
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 3-oxodecyl 4-hydroxybenzoate
• SMILES (Canonical): CCCCCCCC(=O)CCOC(=O)C1=CC=C(C=C1)O
• SMILES (Isomeric): CCCCCCCC(=O)CCOC(=O)C1=CC=C(C=C1)O
• InChI: InChI=1S/C17H24O4/c1-2-3-4-5-6-7-15(18)12-13-21-17(20)14-8-10-16(19)11-9-14/h8-11,19H,2-7,12-13H2,1H3
• InChI Key: NPOTUHXGKDTMIK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

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	+	0.6764	67.64%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8865	88.65%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8576	85.76%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5161	51.61%
P-glycoprotein inhibitior	-	0.7296	72.96%
P-glycoprotein substrate	-	0.7462	74.62%
CYP3A4 substrate	-	0.5286	52.86%
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	+	0.8593	85.93%
CYP inhibitory promiscuity	-	0.9038	90.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6589	65.89%
Eye corrosion	-	0.9740	97.40%
Eye irritation	+	0.7483	74.83%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4699	46.99%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5525	55.25%
skin sensitisation	-	0.9124	91.24%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7603	76.03%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	+	0.7256	72.56%
Androgen receptor binding	+	0.7599	75.99%
Thyroid receptor binding	+	0.6595	65.95%
Glucocorticoid receptor binding	-	0.5480	54.80%
Aromatase binding	+	0.6775	67.75%
PPAR gamma	+	0.5741	57.41%
Honey bee toxicity	-	0.9860	98.60%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7818	78.18%
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	97.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.64%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL240	Q12809	HERG	89.72%	89.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.62%	93.99%
CHEMBL2996	Q05655	Protein kinase C delta	86.20%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.70%	94.73%
CHEMBL3891	P07384	Calpain 1	82.40%	93.04%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.93%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%

Plants that contains it

• Salvia moorcroftiana

Cross-Links

• PubChem: 90762940
• LOTUS: LTS0051317
• wikiData: Q105183265