2-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate

Details

• Internal ID: d96496d5-4363-4638-b25d-7aae1b52f848
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
• SMILES (Canonical): CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CO
• SMILES (Isomeric): CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CO
• InChI: InChI=1S/C17H24O5/c1-12(2)9-21-15(19)13-7-5-6-8-14(13)16(20)22-11-17(3,4)10-18/h5-8,12,18H,9-11H2,1-4H3
• InChI Key: PLNALKLBLKSNNH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	+	0.5733	57.33%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8671	86.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6834	68.34%
P-glycoprotein inhibitior	-	0.7496	74.96%
P-glycoprotein substrate	-	0.8496	84.96%
CYP3A4 substrate	-	0.5565	55.65%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.7519	75.19%
CYP2C9 inhibition	-	0.7369	73.69%
CYP2C19 inhibition	-	0.8031	80.31%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.7523	75.23%
CYP2C8 inhibition	-	0.8660	86.60%
CYP inhibitory promiscuity	-	0.9010	90.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5664	56.64%
Eye corrosion	-	0.9240	92.40%
Eye irritation	+	0.5259	52.59%
Skin irritation	-	0.8166	81.66%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6110	61.10%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5761	57.61%
Acute Oral Toxicity (c)	III	0.4986	49.86%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	-	0.5903	59.03%
Glucocorticoid receptor binding	-	0.5586	55.86%
Aromatase binding	+	0.7457	74.57%
PPAR gamma	+	0.6246	62.46%
Honey bee toxicity	-	0.9340	93.40%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9849	98.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.92%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.43%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.80%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.34%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.74%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.61%	99.17%

Plants that contains it

• Tridax procumbens

Cross-Links

• PubChem: 13991169
• LOTUS: LTS0151641
• wikiData: Q105211042