Epopromycin A

Details

• Internal ID: 2d4b1e23-10c0-44f2-b3e9-3a61711c06c5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: N-[(2S)-3-hydroxy-1-[[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-7-methyloctanamide
• InChI: InChI=1S/C21H36N2O6/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/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28)/t16-,17-,21?/m0/s1
• InChI Key: XMRSQXUAYNXWEE-MVWJYJSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆N₂O₆
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.25733687 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

• N-[(2S)-3-hydroxy-1-[[(2S)-1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]amino]-1-oxopropan-2-yl]-7-methyloctanamide
• 153540-55-7
• N-((2S)-3-hydroxy-1-(((2S)-1-(2-(hydroxymethyl)oxiran-2-yl)-4-methyl-1-oxopent-4-en-2-yl)amino)-1-oxopropan-2-yl)-7-methyloctanamide
• RefChem:137320
• SCHEMBL29885603
• CHEBI:189343

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7129	71.29%
Caco-2	-	0.7862	78.62%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6422	64.22%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9084	90.84%
OCT2 inhibitior	-	0.7843	78.43%
BSEP inhibitior	-	0.8599	85.99%
P-glycoprotein inhibitior	-	0.6603	66.03%
P-glycoprotein substrate	+	0.6160	61.60%
CYP3A4 substrate	+	0.6301	63.01%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8590	85.90%
CYP3A4 inhibition	-	0.5527	55.27%
CYP2C9 inhibition	-	0.7824	78.24%
CYP2C19 inhibition	-	0.7796	77.96%
CYP2D6 inhibition	-	0.8608	86.08%
CYP1A2 inhibition	-	0.8134	81.34%
CYP2C8 inhibition	-	0.8065	80.65%
CYP inhibitory promiscuity	-	0.9303	93.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.9435	94.35%
Skin irritation	-	0.7575	75.75%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5715	57.15%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5666	56.66%
skin sensitisation	-	0.7966	79.66%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.9104	91.04%
Acute Oral Toxicity (c)	III	0.5971	59.71%
Estrogen receptor binding	+	0.5751	57.51%
Androgen receptor binding	-	0.4818	48.18%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.5525	55.25%
Aromatase binding	+	0.6007	60.07%
PPAR gamma	-	0.5488	54.88%
Honey bee toxicity	-	0.8770	87.70%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5245	52.45%
Fish aquatic toxicity	+	0.7234	72.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.82%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.99%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.95%	89.63%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.26%	94.66%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.81%	97.21%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.70%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.91%	98.05%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.83%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	91.71%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	90.57%	95.00%
CHEMBL3776	Q14790	Caspase-8	90.31%	97.06%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.95%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.57%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.40%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.18%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.07%	96.90%
CHEMBL3629	P68400	Casein kinase II alpha	87.49%	98.89%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.44%	92.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.78%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.35%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.91%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	85.35%	90.20%
CHEMBL236	P41143	Delta opioid receptor	85.28%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.86%	93.56%
CHEMBL325	Q13547	Histone deacetylase 1	84.73%	95.92%
CHEMBL1865	Q9UBN7	Histone deacetylase 6	84.59%	97.03%
CHEMBL2514	O95665	Neurotensin receptor 2	83.86%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.13%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.59%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL3308	P55212	Caspase-6	82.02%	97.56%
CHEMBL3468	P55210	Caspase-7	82.02%	95.68%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.68%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.12%	93.00%
CHEMBL3018	Q9Y5Y6	Matriptase	81.08%	98.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.03%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.81%	89.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	80.44%	98.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.43%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.41%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.31%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.06%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11795956
• LOTUS: LTS0045944
• wikiData: Q75063111