Bagremycin D

Details

• Internal ID: cc7cd76d-34af-4496-80ea-682995869491
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (4-ethenylphenyl) 3-amino-4-hydroxy-2-sulfanylbenzoate
• InChI: InChI=1S/C15H13NO3S/c1-2-9-3-5-10(6-4-9)19-15(18)11-7-8-12(17)13(16)14(11)20/h2-8,17,20H,1,16H2
• InChI Key: DWMASEQCJAVBIA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₃S
• Molecular Weight: 287.30 g/mol
• Exact Mass: 287.06161445 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• RefChem:116336
• 4-Ethenylphenyl 3-amino-4-hydroxy-2-sulphanylbenzoate
• (4-ethenylphenyl) 3-amino-4-hydroxy-2-sulfanylbenzoate
• 4-Ethenylphenyl 3-amino-4-hydroxy-2-sulfanylbenzoic acid
• 4-Ethenylphenyl 3-amino-4-hydroxy-2-sulphanylbenzoic acid
• CHEMBL4127196
• CHEBI:207437
• (4-ethenylphenyl) 3-amino-4-hydroxy-2-sulanylbenzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9674	96.74%
Caco-2	-	0.6055	60.55%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4656	46.56%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9555	95.55%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.7447	74.47%
P-glycoprotein inhibitior	-	0.8250	82.50%
P-glycoprotein substrate	-	0.9406	94.06%
CYP3A4 substrate	-	0.5712	57.12%
CYP2C9 substrate	-	0.6029	60.29%
CYP2D6 substrate	-	0.8046	80.46%
CYP3A4 inhibition	+	0.7365	73.65%
CYP2C9 inhibition	-	0.5478	54.78%
CYP2C19 inhibition	+	0.6107	61.07%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	+	0.5233	52.33%
CYP2C8 inhibition	-	0.6328	63.28%
CYP inhibitory promiscuity	+	0.6831	68.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7573	75.73%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.5239	52.39%
Skin irritation	-	0.8244	82.44%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7686	76.86%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.7068	70.68%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5721	57.21%
Acute Oral Toxicity (c)	III	0.7741	77.41%
Estrogen receptor binding	+	0.8585	85.85%
Androgen receptor binding	+	0.8541	85.41%
Thyroid receptor binding	+	0.6648	66.48%
Glucocorticoid receptor binding	+	0.6627	66.27%
Aromatase binding	+	0.8143	81.43%
PPAR gamma	+	0.8425	84.25%
Honey bee toxicity	-	0.7303	73.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9966	99.66%

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	97.87%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.06%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.73%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.50%	96.09%
CHEMBL3194	P02766	Transthyretin	87.22%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.39%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.00%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.73%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.70%	80.78%
CHEMBL1951	P21397	Monoamine oxidase A	80.61%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132607003
• LOTUS: LTS0136059
• wikiData: Q103818756