Bengamide J

Details

• Internal ID: 11f3116c-8fd5-498d-84e1-26d03cd8d76c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] pentadecanoate
• InChI: InChI=1S/C33H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)43-25-20-21-26(33(41)35(4)23-25)34-32(40)31(42-5)30(39)29(38)27(36)22-19-24(2)3/h19,22,24-27,29-31,36,38-39H,6-18,20-21,23H2,1-5H3,(H,34,40)/b22-19+/t25-,26-,27+,29-,30+,31+/m0/s1
• InChI Key: MJUFGPKIIPXKFR-GAXBDNKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₀N₂O₈
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.43496688 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 22

Synonyms

• CHEMBL499199

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7762	77.62%
Caco-2	-	0.8171	81.71%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5753	57.53%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.8395	83.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8771	87.71%
P-glycoprotein inhibitior	+	0.6980	69.80%
P-glycoprotein substrate	+	0.6994	69.94%
CYP3A4 substrate	+	0.6679	66.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.6777	67.77%
CYP2C9 inhibition	-	0.8860	88.60%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.9119	91.19%
CYP2C8 inhibition	-	0.7469	74.69%
CYP inhibitory promiscuity	-	0.9922	99.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9263	92.63%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4462	44.62%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5391	53.91%
skin sensitisation	-	0.8738	87.38%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5392	53.92%
Acute Oral Toxicity (c)	III	0.6868	68.68%
Estrogen receptor binding	+	0.7354	73.54%
Androgen receptor binding	-	0.5220	52.20%
Thyroid receptor binding	-	0.6071	60.71%
Glucocorticoid receptor binding	+	0.6356	63.56%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5564	55.64%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5793	57.93%
Fish aquatic toxicity	+	0.7736	77.36%

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	99.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.98%	99.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	94.26%	92.12%
CHEMBL230	P35354	Cyclooxygenase-2	94.19%	89.63%
CHEMBL5255	O00206	Toll-like receptor 4	93.07%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.21%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.23%	95.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.45%	97.29%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.08%	95.34%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.95%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.78%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.64%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.23%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.41%	91.81%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.40%	91.24%
CHEMBL2474	P53582	Methionine aminopeptidase 1	88.26%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.59%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.70%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.38%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.18%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.78%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.51%	90.08%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.37%	95.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.41%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.41%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.94%	96.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.82%	91.11%
CHEMBL3837	P07711	Cathepsin L	83.42%	96.61%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.40%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.36%	92.88%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.76%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.36%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.36%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.35%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.15%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.88%	91.03%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.64%	95.36%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.55%	96.33%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	80.12%	81.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774683
• LOTUS: LTS0229116
• wikiData: Q105165663