Dentigerumycin E

Details

• Internal ID: 954e11e4-9c37-48d1-bebd-7df07c1f9a72
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(2R,3R,6R)-6-[(2S)-1-[[(3R,13R,20S,21S,24S,27S)-11,25-dihydroxy-24-[(1R)-1-hydroxyethyl]-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]amino]-2-hydroxy-1-oxopropan-2-yl]-2-ethyl-6-hydroxyoxan-3-yl]acetic acid
• InChI: InChI=1S/C39H63N9O16/c1-6-26-22(18-28(51)52)13-14-39(60,64-26)38(5,59)37(58)43-29-31(20(2)3)63-36(57)30(21(4)49)48(62)34(55)25-12-9-16-41-46(25)33(54)24-11-8-15-40-45(24)27(50)19-44(61)32(53)23-10-7-17-42-47(23)35(29)56/h20-26,29-31,40-42,49,59-62H,6-19H2,1-5H3,(H,43,58)(H,51,52)/t21-,22-,23-,24-,25+,26-,29+,30+,31+,38-,39-/m1/s1
• InChI Key: VDQDZLDSIFPYPX-XSZBLAOESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃N₉O₁₆
• Molecular Weight: 914.00 g/mol
• Exact Mass: 913.43927696 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -3.16
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7329	73.29%
Caco-2	-	0.8545	85.45%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4234	42.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8169	81.69%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.7948	79.48%
CYP3A4 substrate	+	0.7138	71.38%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.7970	79.70%
CYP2C9 inhibition	-	0.7853	78.53%
CYP2C19 inhibition	-	0.7582	75.82%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.8621	86.21%
CYP2C8 inhibition	+	0.6390	63.90%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4949	49.49%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4731	47.31%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5575	55.75%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7959	79.59%
Acute Oral Toxicity (c)	III	0.5965	59.65%
Estrogen receptor binding	+	0.8006	80.06%
Androgen receptor binding	+	0.7347	73.47%
Thyroid receptor binding	+	0.5741	57.41%
Glucocorticoid receptor binding	+	0.6670	66.70%
Aromatase binding	+	0.6079	60.79%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.7345	73.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7446	74.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.51%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.78%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.62%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.43%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	95.24%	96.76%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.91%	91.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.83%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	91.47%	92.98%
CHEMBL4072	P07858	Cathepsin B	90.78%	93.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.15%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.13%	99.23%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.99%	97.86%
CHEMBL1902	P62942	FK506-binding protein 1A	88.58%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.32%	93.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.11%	90.93%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.85%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.77%	96.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.48%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.09%	92.88%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.88%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.71%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.52%	89.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.52%	98.05%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.21%	92.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.62%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.31%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.12%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.34%	92.50%
CHEMBL5028	O14672	ADAM10	81.14%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.06%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.51%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.28%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156581792
• LOTUS: LTS0001517
• wikiData: Q105284322