Aqabamycin D

Details

• Internal ID: 736ae2ce-fb89-439f-98b1-35ed8f53033c
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3,4-bis(4-hydroxy-3-nitrophenyl)pyrrole-2,5-dione
• InChI: InChI=1S/C16H9N3O8/c20-11-3-1-7(5-9(11)18(24)25)13-14(16(23)17-15(13)22)8-2-4-12(21)10(6-8)19(26)27/h1-6,20-21H,(H,17,22,23)
• InChI Key: ORKTZLAOMXYSNI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₉N₃O₈
• Molecular Weight: 371.26 g/mol
• Exact Mass: 371.03896425 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 3,4-bis(4-hydroxy-3-nitrophenyl)pyrrole-2,5-dione
• RefChem:113585
• 1253641-96-1
• CHEMBL4284683
• CHEBI:213382
• DAC64196

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9735	97.35%
Caco-2	-	0.6402	64.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6767	67.67%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9859	98.59%
BSEP inhibitior	-	0.7505	75.05%
P-glycoprotein inhibitior	-	0.8745	87.45%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.5761	57.61%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.6938	69.38%
CYP2C9 inhibition	+	0.5123	51.23%
CYP2C19 inhibition	-	0.6574	65.74%
CYP2D6 inhibition	-	0.9138	91.38%
CYP1A2 inhibition	-	0.5336	53.36%
CYP2C8 inhibition	-	0.7708	77.08%
CYP inhibitory promiscuity	+	0.7493	74.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5350	53.50%
Carcinogenicity (trinary)	Non-required	0.4873	48.73%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.7996	79.96%
Skin irritation	-	0.7554	75.54%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8542	85.42%
Micronuclear	+	1.0000	100.00%
Hepatotoxicity	+	0.9500	95.00%
skin sensitisation	-	0.8561	85.61%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5588	55.88%
Nephrotoxicity	+	0.7623	76.23%
Acute Oral Toxicity (c)	III	0.6497	64.97%
Estrogen receptor binding	+	0.6838	68.38%
Androgen receptor binding	+	0.8014	80.14%
Thyroid receptor binding	+	0.5160	51.60%
Glucocorticoid receptor binding	+	0.8708	87.08%
Aromatase binding	+	0.6186	61.86%
PPAR gamma	+	0.6524	65.24%
Honey bee toxicity	-	0.9532	95.32%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9867	98.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	99.09%	95.72%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.98%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.65%	94.45%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	94.60%	88.84%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.80%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.34%	91.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.57%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.13%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.27%	93.03%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.40%	83.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.93%	96.12%
CHEMBL2104	Q99571	P2X purinoceptor 4	81.02%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46846128
• LOTUS: LTS0103707
• wikiData: Q105244950