Bagremycin A

Details

• Internal ID: c7a5ab81-b39b-4b33-b048-ba18f57f53f8
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (4-ethenylphenyl) 3-amino-4-hydroxybenzoate
• InChI: InChI=1S/C15H13NO3/c1-2-10-3-6-12(7-4-10)19-15(18)11-5-8-14(17)13(16)9-11/h2-9,17H,1,16H2
• InChI Key: RWDKQKLCXJVELF-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₃
• Molecular Weight: 255.27 g/mol
• Exact Mass: 255.08954328 g/mol
• Topological Polar Surface Area (TPSA): 72.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (4-ethenylphenyl) 3-amino-4-hydroxybenzoate
• 377775-45-6
• RefChem:116333
• CHEMBL4125959
• orb3024241
• SCHEMBL29519018
• CHEBI:213245

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9869	98.69%
Caco-2	+	0.5602	56.02%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5683	56.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7530	75.30%
P-glycoprotein inhibitior	-	0.8407	84.07%
P-glycoprotein substrate	-	0.9575	95.75%
CYP3A4 substrate	-	0.5976	59.76%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.5141	51.41%
CYP2C9 inhibition	-	0.6837	68.37%
CYP2C19 inhibition	+	0.5674	56.74%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.5056	50.56%
CYP2C8 inhibition	+	0.5276	52.76%
CYP inhibitory promiscuity	-	0.6020	60.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6733	67.33%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9958	99.58%
Eye irritation	+	0.8900	89.00%
Skin irritation	-	0.8828	88.28%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8456	84.56%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5271	52.71%
skin sensitisation	-	0.6545	65.45%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6833	68.33%
Acute Oral Toxicity (c)	III	0.7962	79.62%
Estrogen receptor binding	+	0.9071	90.71%
Androgen receptor binding	+	0.6801	68.01%
Thyroid receptor binding	+	0.6370	63.70%
Glucocorticoid receptor binding	+	0.7717	77.17%
Aromatase binding	+	0.8088	80.88%
PPAR gamma	+	0.8546	85.46%
Honey bee toxicity	-	0.7034	70.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9932	99.32%

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	98.03%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.43%	90.00%
CHEMBL3194	P02766	Transthyretin	93.39%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.48%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	91.28%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.01%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.81%	96.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.40%	80.78%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.34%	93.81%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.65%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10422480
• LOTUS: LTS0236566
• wikiData: Q104197000