2-(2,4-Dihydroxy-6-methylbenzoyl)-glycerol

Details

• Internal ID: 02e7f2ee-7468-4e34-beaf-7c87dd180e5f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 1,3-dihydroxypropan-2-yl 2,4-dihydroxy-6-methylbenzoate
• SMILES (Canonical): CC1=CC(=CC(=C1C(=O)OC(CO)CO)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C(=O)OC(CO)CO)O)O
• InChI: InChI=1S/C11H14O6/c1-6-2-7(14)3-9(15)10(6)11(16)17-8(4-12)5-13/h2-3,8,12-15H,4-5H2,1H3
• InChI Key: DAMFGEJLZPWDOH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₆
• Molecular Weight: 242.22 g/mol
• Exact Mass: 242.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -0.08
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9046	90.46%
Caco-2	-	0.5211	52.11%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9668	96.68%
P-glycoprotein inhibitior	-	0.9698	96.98%
P-glycoprotein substrate	-	0.9521	95.21%
CYP3A4 substrate	-	0.5569	55.69%
CYP2C9 substrate	-	0.6161	61.61%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.9423	94.23%
CYP2C9 inhibition	-	0.8931	89.31%
CYP2C19 inhibition	-	0.9398	93.98%
CYP2D6 inhibition	-	0.9678	96.78%
CYP1A2 inhibition	-	0.7775	77.75%
CYP2C8 inhibition	-	0.7246	72.46%
CYP inhibitory promiscuity	-	0.8520	85.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8523	85.23%
Carcinogenicity (trinary)	Non-required	0.7486	74.86%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.5845	58.45%
Skin irritation	-	0.6801	68.01%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6331	63.31%
Micronuclear	-	0.6726	67.26%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	+	0.4858	48.58%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5552	55.52%
Acute Oral Toxicity (c)	III	0.7622	76.22%
Estrogen receptor binding	-	0.6116	61.16%
Androgen receptor binding	-	0.5082	50.82%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5125	51.25%
Aromatase binding	-	0.5450	54.50%
PPAR gamma	+	0.6222	62.22%
Honey bee toxicity	-	0.8660	86.60%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7037	70.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.58%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.39%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.65%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.30%	96.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.76%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.61%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL3194	P02766	Transthyretin	81.40%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.31%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.15%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.24%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 123740797
• LOTUS: LTS0040213
• wikiData: Q77385028