[4-(2,3-Dihydroxy-4-methylphenyl)-5-methyl-2-oxooxan-3-yl] acetate

Details

• Internal ID: ad2bac69-3af8-4e4f-87d9-595ebec16251
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: [4-(2,3-dihydroxy-4-methylphenyl)-5-methyl-2-oxooxan-3-yl] acetate
• SMILES (Canonical): CC1COC(=O)C(C1C2=C(C(=C(C=C2)C)O)O)OC(=O)C
• SMILES (Isomeric): CC1COC(=O)C(C1C2=C(C(=C(C=C2)C)O)O)OC(=O)C
• InChI: InChI=1S/C15H18O6/c1-7-4-5-10(13(18)12(7)17)11-8(2)6-20-15(19)14(11)21-9(3)16/h4-5,8,11,14,17-18H,6H2,1-3H3
• InChI Key: KGGZFQSTZDCSND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8414	84.14%
Caco-2	+	0.5611	56.11%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8966	89.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.8289	82.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7537	75.37%
P-glycoprotein inhibitior	-	0.9011	90.11%
P-glycoprotein substrate	-	0.6968	69.68%
CYP3A4 substrate	+	0.6035	60.35%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.9316	93.16%
CYP2C9 inhibition	-	0.5344	53.44%
CYP2C19 inhibition	-	0.7744	77.44%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.5986	59.86%
CYP2C8 inhibition	-	0.6689	66.89%
CYP inhibitory promiscuity	-	0.7443	74.43%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8607	86.07%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8455	84.55%
Skin irritation	-	0.8340	83.40%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5883	58.83%
Acute Oral Toxicity (c)	III	0.6951	69.51%
Estrogen receptor binding	-	0.4772	47.72%
Androgen receptor binding	+	0.6260	62.60%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	-	0.8551	85.51%
PPAR gamma	-	0.7885	78.85%
Honey bee toxicity	-	0.8995	89.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9776	97.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.63%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	84.48%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.96%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.95%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85291720
• LOTUS: LTS0237069
• wikiData: Q104665473