Epopromycin B

Details

• Internal ID: 50b8a465-3824-4b54-9100-494f920e37d6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: N-[(2S)-3-hydroxy-1-[[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-7-methyloctanamide
• SMILES (Canonical): CC(C)CCCCCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C1(CO1)CO
• SMILES (Isomeric): CC(C)CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)C1(CO1)CO
• InChI: InChI=1S/C21H38N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14-17,24-25H,5-13H2,1-4H3,(H,22,26)(H,23,28)/t16-,17-,21?/m0/s1
• InChI Key: DXOXZURUMIOSAK-MVWJYJSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₈N₂O₆
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.27298694 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5845	58.45%
Caco-2	-	0.7676	76.76%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6101	61.01%
OATP2B1 inhibitior	-	0.7127	71.27%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7802	78.02%
P-glycoprotein inhibitior	-	0.6193	61.93%
P-glycoprotein substrate	+	0.7007	70.07%
CYP3A4 substrate	+	0.6103	61.03%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.5544	55.44%
CYP2C9 inhibition	-	0.8376	83.76%
CYP2C19 inhibition	-	0.8058	80.58%
CYP2D6 inhibition	-	0.8640	86.40%
CYP1A2 inhibition	-	0.8750	87.50%
CYP2C8 inhibition	-	0.8598	85.98%
CYP inhibitory promiscuity	-	0.9480	94.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6235	62.35%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9497	94.97%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5271	52.71%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5508	55.08%
skin sensitisation	-	0.8451	84.51%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7263	72.63%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	+	0.6627	66.27%
Androgen receptor binding	+	0.5531	55.31%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.6599	65.99%
Aromatase binding	+	0.5788	57.88%
PPAR gamma	-	0.4875	48.75%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5145	51.45%
Fish aquatic toxicity	-	0.7040	70.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.79%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.48%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.05%	99.17%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.43%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.37%	89.63%
CHEMBL237	P41145	Kappa opioid receptor	92.95%	98.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.78%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.69%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.05%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.50%	93.10%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	90.46%	97.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.86%	94.66%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.48%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	89.22%	92.29%
CHEMBL340	P08684	Cytochrome P450 3A4	89.11%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.09%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.96%	95.71%
CHEMBL325	Q13547	Histone deacetylase 1	88.95%	95.92%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.68%	98.33%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	88.50%	93.85%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.07%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.96%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	86.18%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.53%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.32%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.85%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.79%	97.14%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.11%	97.29%
CHEMBL236	P41143	Delta opioid receptor	84.09%	99.35%
CHEMBL3776	Q14790	Caspase-8	83.95%	97.06%
CHEMBL1829	O15379	Histone deacetylase 3	83.90%	95.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.90%	94.80%
CHEMBL3629	P68400	Casein kinase II alpha	81.66%	98.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.52%	91.24%
CHEMBL3018	Q9Y5Y6	Matriptase	80.33%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.30%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10693135
• LOTUS: LTS0200316
• wikiData: Q75067388