Asperdiphenol A

Details

• Internal ID: cce538e1-0468-46bf-b24d-66394380ca72
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: methyl 1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
• InChI: InChI=1S/C19H16O7/c1-26-18(24)19(25)14(10-2-6-12(20)7-3-10)16(22)17(23)15(19)11-4-8-13(21)9-5-11/h2-9,14,20-21,23,25H,1H3
• InChI Key: PSZQAADQIISAEV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₇
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.08960285 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9726	97.26%
Caco-2	-	0.5973	59.73%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8272	82.72%
OATP2B1 inhibitior	-	0.7072	70.72%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9067	90.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	+	0.8268	82.68%
P-glycoprotein inhibitior	-	0.6507	65.07%
P-glycoprotein substrate	-	0.7851	78.51%
CYP3A4 substrate	+	0.5940	59.40%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	+	0.6444	64.44%
CYP2C19 inhibition	-	0.5895	58.95%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.7162	71.62%
CYP2C8 inhibition	-	0.6103	61.03%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7815	78.15%
Carcinogenicity (trinary)	Danger	0.4735	47.35%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.5226	52.26%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6897	68.97%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	+	0.8074	80.74%
Androgen receptor binding	+	0.7624	76.24%
Thyroid receptor binding	+	0.7243	72.43%
Glucocorticoid receptor binding	+	0.7191	71.91%
Aromatase binding	+	0.5374	53.74%
PPAR gamma	+	0.7713	77.13%
Honey bee toxicity	-	0.8658	86.58%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	97.14%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.14%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.91%	90.93%
CHEMBL340	P08684	Cytochrome P450 3A4	85.97%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.43%	91.49%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.55%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.79%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682576
• LOTUS: LTS0025926
• wikiData: Q105214493