Epelmycin C

Details

• Internal ID: f11629b1-2921-43bf-8d48-22e1b7916ffd
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES (Canonical): CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O
• SMILES (Isomeric): CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)N(C)C)O
• InChI: InChI=1S/C36H45NO14/c1-7-36(46)13-20(50-21-11-17(37(4)5)34(15(3)49-21)51-22-12-19(39)29(40)14(2)48-22)24-25(28(36)35(45)47-6)33(44)26-27(32(24)43)31(42)23-16(30(26)41)9-8-10-18(23)38/h8-10,14-15,17,19-22,28-29,34,38-40,43-44,46H,7,11-13H2,1-6H3
• InChI Key: WZIPAGOFYCDCEJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₅NO₁₄
• Molecular Weight: 715.70 g/mol
• Exact Mass: 715.28400511 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 3.10

Synonyms

• 107807-23-8
• methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• DTXSID80910532
• 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,12-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester
• methyl 2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(dimethylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.46%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.37%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.13%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.64%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.02%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.87%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.90%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.47%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.27%	96.21%
CHEMBL4208	P20618	Proteasome component C5	85.46%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.37%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.28%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.79%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.46%	95.64%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.60%	85.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.26%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.02%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	80.87%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.14%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 176065
• LOTUS: LTS0133804
• wikiData: Q82880411