Agnestin A

Details

• Internal ID: 2631b0a1-c696-47a5-a443-faf70aa9d24c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: (1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylic acid
• InChI: InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1
• InChI Key: PFGOJDXPCPCBJM-OLZOCXBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:152052
• (1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylic acid
• RefChem:110189
• (1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-1,2-dihydroxanthene-1-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9641	96.41%
Caco-2	-	0.7268	72.68%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7031	70.31%
OATP2B1 inhibitior	-	0.7006	70.06%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8594	85.94%
P-glycoprotein inhibitior	-	0.8630	86.30%
P-glycoprotein substrate	-	0.7947	79.47%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	+	0.6211	62.11%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.6702	67.02%
CYP2C9 inhibition	+	0.7807	78.07%
CYP2C19 inhibition	-	0.5264	52.64%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.6023	60.23%
CYP2C8 inhibition	-	0.6049	60.49%
CYP inhibitory promiscuity	+	0.7000	70.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4511	45.11%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.6312	63.12%
Skin irritation	+	0.4918	49.18%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8496	84.96%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.6323	63.23%
skin sensitisation	-	0.7334	73.34%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7656	76.56%
Acute Oral Toxicity (c)	II	0.3953	39.53%
Estrogen receptor binding	+	0.6303	63.03%
Androgen receptor binding	+	0.6324	63.24%
Thyroid receptor binding	-	0.7231	72.31%
Glucocorticoid receptor binding	+	0.6962	69.62%
Aromatase binding	-	0.5639	56.39%
PPAR gamma	+	0.7265	72.65%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.32%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.16%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.00%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.08%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.00%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.13%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.55%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.13%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.78%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146672232
• LOTUS: LTS0096179
• wikiData: Q105207726