Aqabamycin E1

Details

• Internal ID: 418291d3-940a-4aa5-bcc1-28e7f20274b2
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 3-(4-hydroxy-3-nitrophenyl)-5-nitroso-4-phenyl-1H-pyrrol-2-ol
• InChI: InChI=1S/C16H11N3O5/c20-12-7-6-10(8-11(12)19(23)24)14-13(9-4-2-1-3-5-9)15(18-22)17-16(14)21/h1-8,17,20-21H
• InChI Key: USHVEFFKMOOCLY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₁N₃O₅
• Molecular Weight: 325.27 g/mol
• Exact Mass: 325.06987046 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL4293685

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9484	94.84%
Caco-2	-	0.7776	77.76%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7345	73.45%
OATP2B1 inhibitior	-	0.7046	70.46%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9109	91.09%
BSEP inhibitior	+	0.5963	59.63%
P-glycoprotein inhibitior	-	0.8489	84.89%
P-glycoprotein substrate	-	0.9332	93.32%
CYP3A4 substrate	-	0.5083	50.83%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.6204	62.04%
CYP2C9 inhibition	+	0.6687	66.87%
CYP2C19 inhibition	+	0.6072	60.72%
CYP2D6 inhibition	-	0.8565	85.65%
CYP1A2 inhibition	-	0.5440	54.40%
CYP2C8 inhibition	+	0.6635	66.35%
CYP inhibitory promiscuity	+	0.6399	63.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6741	67.41%
Carcinogenicity (trinary)	Non-required	0.4087	40.87%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.7534	75.34%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8624	86.24%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.6417	64.17%
Estrogen receptor binding	+	0.7401	74.01%
Androgen receptor binding	+	0.8907	89.07%
Thyroid receptor binding	+	0.6279	62.79%
Glucocorticoid receptor binding	+	0.9332	93.32%
Aromatase binding	+	0.7834	78.34%
PPAR gamma	+	0.9180	91.80%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8586	85.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	94.94%	95.72%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.14%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.07%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.86%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	88.32%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.21%	93.81%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.20%	91.71%
CHEMBL2104	Q99571	P2X purinoceptor 4	83.91%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.56%	94.62%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	81.77%	94.40%
CHEMBL1255126	O15151	Protein Mdm4	81.13%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136756036
• LOTUS: LTS0234902
• wikiData: Q77374234