[(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate

Details

• Internal ID: 3f57807e-a3b0-46ff-8a97-06564d947b40
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3R)-3-hydroxy-3,7-dimethyloctyl] benzoate
• SMILES (Canonical): CC(C)CCCC(C)(CCOC(=O)C1=CC=CC=C1)O
• SMILES (Isomeric): CC(C)CCC[C@](C)(CCOC(=O)C1=CC=CC=C1)O
• InChI: InChI=1S/C17H26O3/c1-14(2)8-7-11-17(3,19)12-13-20-16(18)15-9-5-4-6-10-15/h4-6,9-10,14,19H,7-8,11-13H2,1-3H3/t17-/m1/s1
• InChI Key: ULBOPHTXADFUBM-QGZVFWFLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 3
• 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	+	0.9936	99.36%
Caco-2	+	0.6534	65.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9044	90.44%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5190	51.90%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.7729	77.29%
CYP3A4 substrate	-	0.5378	53.78%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8318	83.18%
CYP3A4 inhibition	-	0.8397	83.97%
CYP2C9 inhibition	+	0.6432	64.32%
CYP2C19 inhibition	-	0.7226	72.26%
CYP2D6 inhibition	-	0.9243	92.43%
CYP1A2 inhibition	-	0.7033	70.33%
CYP2C8 inhibition	-	0.7026	70.26%
CYP inhibitory promiscuity	-	0.8836	88.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9659	96.59%
Eye irritation	+	0.6151	61.51%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6458	64.58%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5729	57.29%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5157	51.57%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8304	83.04%
Acute Oral Toxicity (c)	III	0.5560	55.60%
Estrogen receptor binding	+	0.6138	61.38%
Androgen receptor binding	+	0.5563	55.63%
Thyroid receptor binding	+	0.6771	67.71%
Glucocorticoid receptor binding	-	0.7632	76.32%
Aromatase binding	-	0.6396	63.96%
PPAR gamma	+	0.5627	56.27%
Honey bee toxicity	-	0.9774	97.74%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9781	97.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.66%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.32%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.85%	93.56%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.64%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.84%	90.17%
CHEMBL3761	Q9HCG7	Beta-glucosidase	81.59%	99.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 46934737
• LOTUS: LTS0165284
• wikiData: Q105275006