Agaricoglyceride D

Details

• Internal ID: 5ae4dca9-fc71-48bb-a64c-a1cc726577ff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: [2-acetyloxy-3-(3,5-dichloro-4-hydroxybenzoyl)oxypropyl] 3,5-dichloro-4-hydroxybenzoate
• SMILES (Canonical): CC(=O)OC(COC(=O)C1=CC(=C(C(=C1)Cl)O)Cl)COC(=O)C2=CC(=C(C(=C2)Cl)O)Cl
• SMILES (Isomeric): CC(=O)OC(COC(=O)C1=CC(=C(C(=C1)Cl)O)Cl)COC(=O)C2=CC(=C(C(=C2)Cl)O)Cl
• InChI: InChI=1S/C19H14Cl4O8/c1-8(24)31-11(6-29-18(27)9-2-12(20)16(25)13(21)3-9)7-30-19(28)10-4-14(22)17(26)15(23)5-10/h2-5,11,25-26H,6-7H2,1H3
• InChI Key: NBEFHJADFQAZKV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄Cl₄O₈
• Molecular Weight: 512.10 g/mol
• Exact Mass: 511.941328 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9501	95.01%
Caco-2	-	0.7390	73.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9129	91.29%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.7530	75.30%
OATP1B3 inhibitior	+	0.8671	86.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7232	72.32%
P-glycoprotein inhibitior	+	0.5933	59.33%
P-glycoprotein substrate	-	0.9247	92.47%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7632	76.32%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	+	0.7555	75.55%
CYP2C19 inhibition	-	0.7108	71.08%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	+	0.6519	65.19%
CYP2C8 inhibition	-	0.6396	63.96%
CYP inhibitory promiscuity	-	0.5064	50.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7453	74.53%
Carcinogenicity (trinary)	Non-required	0.5881	58.81%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.7663	76.63%
Skin irritation	-	0.8029	80.29%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.7737	77.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7661	76.61%
Micronuclear	+	0.5408	54.08%
Hepatotoxicity	-	0.5257	52.57%
skin sensitisation	-	0.6927	69.27%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4836	48.36%
Acute Oral Toxicity (c)	III	0.8100	81.00%
Estrogen receptor binding	+	0.8469	84.69%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.5603	56.03%
Glucocorticoid receptor binding	+	0.6781	67.81%
Aromatase binding	+	0.5731	57.31%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5356	53.56%
Fish aquatic toxicity	+	0.9925	99.25%

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	94.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.02%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.48%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.04%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.32%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.59%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101387167
• LOTUS: LTS0191753
• wikiData: Q77385710