6-[(2,4-Dihydroxy-3,6-dimethylbenzoyl)oxymethyl]-2,4-dihydroxy-3-methylbenzoic acid

Details

• Internal ID: f8343170-ce04-4cff-8dcb-a31aa9c1a22d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 6-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxymethyl]-2,4-dihydroxy-3-methylbenzoic acid
• InChI: InChI=1S/C18H18O8/c1-7-4-11(19)8(2)15(21)13(7)18(25)26-6-10-5-12(20)9(3)16(22)14(10)17(23)24/h4-5,19-22H,6H2,1-3H3,(H,23,24)
• InChI Key: HJSVWTGBWGRFDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₈
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.10016753 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8711	87.11%
Caco-2	+	0.6719	67.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9083	90.83%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	-	0.2701	27.01%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6711	67.11%
P-glycoprotein inhibitior	-	0.8882	88.82%
P-glycoprotein substrate	-	0.9415	94.15%
CYP3A4 substrate	-	0.5519	55.19%
CYP2C9 substrate	-	0.6130	61.30%
CYP2D6 substrate	-	0.9089	90.89%
CYP3A4 inhibition	-	0.6997	69.97%
CYP2C9 inhibition	+	0.5976	59.76%
CYP2C19 inhibition	-	0.5154	51.54%
CYP2D6 inhibition	-	0.8216	82.16%
CYP1A2 inhibition	+	0.5597	55.97%
CYP2C8 inhibition	-	0.5624	56.24%
CYP inhibitory promiscuity	+	0.5809	58.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7824	78.24%
Carcinogenicity (trinary)	Non-required	0.7806	78.06%
Eye corrosion	-	0.9938	99.38%
Eye irritation	+	0.5913	59.13%
Skin irritation	-	0.8658	86.58%
Skin corrosion	-	0.9645	96.45%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3661	36.61%
Micronuclear	+	0.5274	52.74%
Hepatotoxicity	+	0.5285	52.85%
skin sensitisation	-	0.9021	90.21%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.7334	73.34%
Estrogen receptor binding	+	0.8468	84.68%
Androgen receptor binding	+	0.7303	73.03%
Thyroid receptor binding	-	0.5517	55.17%
Glucocorticoid receptor binding	-	0.5693	56.93%
Aromatase binding	-	0.5752	57.52%
PPAR gamma	-	0.5766	57.66%
Honey bee toxicity	-	0.9518	95.18%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	92.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL3194	P02766	Transthyretin	91.09%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.53%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.27%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.12%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.38%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.93%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.22%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.39%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.26%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162848840
• LOTUS: LTS0028257
• wikiData: Q105029424