Antibiotic AGI-B4

Details

• Internal ID: c4d48d33-23c2-4cb2-bc34-832e306032ad
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
• InChI: InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3
• InChI Key: MPAKYMOQGZITTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• METHYL 2,8-DIHYDROXY-6-(HYDROXYMETHYL)-9-OXO-1,2-DIHYDROXANTHENE-1-CARBOXYLATE
• 359828-18-5
• SCHEMBL6804829
• ACon1_001943
• NCGC00179980-01
• BRD-A90543845-001-01-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9005	90.05%
Caco-2	-	0.8295	82.95%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7754	77.54%
OATP2B1 inhibitior	-	0.5774	57.74%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6175	61.75%
P-glycoprotein inhibitior	-	0.7080	70.80%
P-glycoprotein substrate	-	0.6363	63.63%
CYP3A4 substrate	+	0.6314	63.14%
CYP2C9 substrate	+	0.6083	60.83%
CYP2D6 substrate	-	0.8691	86.91%
CYP3A4 inhibition	-	0.6811	68.11%
CYP2C9 inhibition	+	0.7964	79.64%
CYP2C19 inhibition	+	0.5642	56.42%
CYP2D6 inhibition	-	0.8466	84.66%
CYP1A2 inhibition	-	0.5925	59.25%
CYP2C8 inhibition	+	0.4719	47.19%
CYP inhibitory promiscuity	+	0.6796	67.96%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.6247	62.47%
Skin irritation	-	0.7756	77.56%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	+	0.6482	64.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.7622	76.22%
Micronuclear	+	0.6874	68.74%
Hepatotoxicity	-	0.5658	56.58%
skin sensitisation	-	0.9060	90.60%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6264	62.64%
Acute Oral Toxicity (c)	III	0.4399	43.99%
Estrogen receptor binding	+	0.7515	75.15%
Androgen receptor binding	+	0.6912	69.12%
Thyroid receptor binding	-	0.6847	68.47%
Glucocorticoid receptor binding	+	0.7114	71.14%
Aromatase binding	+	0.5790	57.90%
PPAR gamma	+	0.6220	62.20%
Honey bee toxicity	-	0.8049	80.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9568	95.68%

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	98.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.59%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.26%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.52%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.03%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.30%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.17%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	80.01%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9948883
• LOTUS: LTS0032957
• wikiData: Q104171930