Beauvericin E

Details

• Internal ID: 9504ad37-3e31-45a9-ba79-ef5fe23af4ab
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-4,10-dimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)/t30-,31-,32-,33+,34+,35+/m0/s1
• InChI Key: NNSMCJXCEMTDJF-DULUVLRMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₇N₃O₉
• Molecular Weight: 735.90 g/mol
• Exact Mass: 735.40948040 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• NNSMCJXCEMTDJF-DULUVLRMSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8858	88.58%
Caco-2	-	0.7677	76.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5447	54.47%
OATP2B1 inhibitior	+	0.7136	71.36%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9192	91.92%
P-glycoprotein inhibitior	+	0.8342	83.42%
P-glycoprotein substrate	+	0.7171	71.71%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.8414	84.14%
CYP2C19 inhibition	-	0.7458	74.58%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.8716	87.16%
CYP2C8 inhibition	-	0.8627	86.27%
CYP inhibitory promiscuity	-	0.9313	93.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7507	75.07%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9284	92.84%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.9420	94.20%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6980	69.80%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6651	66.51%
skin sensitisation	-	0.9004	90.04%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7587	75.87%
Nephrotoxicity	-	0.7394	73.94%
Acute Oral Toxicity (c)	III	0.7022	70.22%
Estrogen receptor binding	+	0.7272	72.72%
Androgen receptor binding	+	0.7010	70.10%
Thyroid receptor binding	+	0.5677	56.77%
Glucocorticoid receptor binding	+	0.7462	74.62%
Aromatase binding	+	0.5485	54.85%
PPAR gamma	+	0.7403	74.03%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8864	88.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.70%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	89.82%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.06%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.21%	97.64%
CHEMBL1949	P62937	Cyclophilin A	86.74%	98.57%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.48%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL4072	P07858	Cathepsin B	83.21%	93.67%
CHEMBL3401	O75469	Pregnane X receptor	81.14%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.88%	85.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3007987
• LOTUS: LTS0200788
• wikiData: Q75052686