Aqabamycin A

Details

• Internal ID: 58872170-7105-4802-9f33-8f3bc5f4cff1
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-(4-hydroxyphenyl)-4-phenylpyrrole-2,5-dione
• InChI: InChI=1S/C16H11NO3/c18-12-8-6-11(7-9-12)14-13(15(19)17-16(14)20)10-4-2-1-3-5-10/h1-9,18H,(H,17,19,20)
• InChI Key: MDBSTUIUMPTDKF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₁NO₃
• Molecular Weight: 265.26 g/mol
• Exact Mass: 265.07389321 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 3-(4-hydroxyphenyl)-4-phenylpyrrole-2,5-dione
• 1253641-93-8
• CHEMBL4292606

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7152	71.52%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6149	61.49%
OATP2B1 inhibitior	-	0.8690	86.90%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6513	65.13%
P-glycoprotein inhibitior	-	0.9341	93.41%
P-glycoprotein substrate	-	0.9782	97.82%
CYP3A4 substrate	-	0.6645	66.45%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.8215	82.15%
CYP2C9 inhibition	-	0.5565	55.65%
CYP2C19 inhibition	-	0.8175	81.75%
CYP2D6 inhibition	-	0.7850	78.50%
CYP1A2 inhibition	+	0.5104	51.04%
CYP2C8 inhibition	-	0.6391	63.91%
CYP inhibitory promiscuity	+	0.5238	52.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7794	77.94%
Carcinogenicity (trinary)	Non-required	0.4397	43.97%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.5511	55.11%
Skin irritation	-	0.8165	81.65%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8274	82.74%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.8783	87.83%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.7248	72.48%
Acute Oral Toxicity (c)	III	0.5201	52.01%
Estrogen receptor binding	+	0.8195	81.95%
Androgen receptor binding	+	0.9220	92.20%
Thyroid receptor binding	-	0.5868	58.68%
Glucocorticoid receptor binding	+	0.7375	73.75%
Aromatase binding	+	0.5277	52.77%
PPAR gamma	+	0.8225	82.25%
Honey bee toxicity	-	0.9432	94.32%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9399	93.99%

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	97.83%	95.72%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.28%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.38%	94.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.78%	95.64%
CHEMBL242	Q92731	Estrogen receptor beta	88.40%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.67%	91.71%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.05%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.65%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	84.38%	98.03%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.08%	88.84%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.89%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.84%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46846125
• LOTUS: LTS0016472
• wikiData: Q77571092