Agelanin B

Details

• Internal ID: eb3c3578-069e-4daa-8c1c-cfda36c2aa9f
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives
• IUPAC Name: 3-acetyl-6-[(4,5-dibromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxyhexanoic acid
• InChI: InChI=1S/C14H18Br2N2O5/c1-8(19)14(23,7-11(20)21)4-3-5-17-13(22)10-6-9(15)12(16)18(10)2/h6,23H,3-5,7H2,1-2H3,(H,17,22)(H,20,21)
• InChI Key: HHNVUTCHBCYOOP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈Br₂N₂O₅
• Molecular Weight: 454.11 g/mol
• Exact Mass: 453.95620 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• CHEMBL599318

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6474	64.74%
Caco-2	-	0.5841	58.41%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4949	49.49%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7736	77.36%
P-glycoprotein inhibitior	-	0.8941	89.41%
P-glycoprotein substrate	+	0.5793	57.93%
CYP3A4 substrate	-	0.5097	50.97%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	-	0.9434	94.34%
CYP2C9 inhibition	-	0.7479	74.79%
CYP2C19 inhibition	-	0.6925	69.25%
CYP2D6 inhibition	-	0.8692	86.92%
CYP1A2 inhibition	-	0.8216	82.16%
CYP2C8 inhibition	-	0.8861	88.61%
CYP inhibitory promiscuity	-	0.7633	76.33%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8022	80.22%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7779	77.79%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5307	53.07%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8634	86.34%
Acute Oral Toxicity (c)	III	0.5869	58.69%
Estrogen receptor binding	+	0.6738	67.38%
Androgen receptor binding	-	0.4869	48.69%
Thyroid receptor binding	+	0.6942	69.42%
Glucocorticoid receptor binding	+	0.6564	65.64%
Aromatase binding	+	0.5463	54.63%
PPAR gamma	+	0.7214	72.14%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6313	63.13%
Fish aquatic toxicity	+	0.6580	65.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.61%	87.67%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	87.73%	95.52%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.64%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.70%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.95%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.99%	94.01%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.06%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	80.27%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46231990
• LOTUS: LTS0180410
• wikiData: Q105028415