Urdamycin E

Details

• Internal ID: 3a487a6d-ff0b-45ed-b469-43764e3defc1
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: (3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC23C(=O)CC(CC2(C(=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O)O)SC)O)(C)O)O
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C(=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)SC)O)(C)O)O
• InChI: InChI=1S/C44H58O17S/c1-18-25(45)9-11-33(56-18)61-44-30(47)16-42(5,53)17-43(44,54)31(62-6)13-24-36(44)41(52)23-8-7-22(39(50)35(23)40(24)51)28-15-29(38(49)21(4)55-28)60-32-12-10-27(19(2)57-32)59-34-14-26(46)37(48)20(3)58-34/h7-8,13,18-21,25-29,32-34,37-38,45-46,48-50,53-54H,9-12,14-17H2,1-6H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,32-,33-,34-,37+,38+,42-,43+,44-/m0/s1
• InChI Key: WDNBUGBJVRAIKE-JGRVRNPESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₈O₁₇S
• Molecular Weight: 891.00 g/mol
• Exact Mass: 890.33947155 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: 0.60

Synonyms

• Urdamycin-E
• 104542-47-4
• (3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• (3R,4aS,12bS)-9-((2R,4R,5R,6R)-4-((2S,5S,6S)-5-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
• RefChem:193221
• CHEBI:219915
• (3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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	99.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.96%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.83%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	95.71%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.01%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.12%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.28%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.07%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	91.87%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.59%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.17%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.06%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.37%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.83%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.40%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.29%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	81.79%	95.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.42%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.19%	97.14%
CHEMBL2056	P21728	Dopamine D1 receptor	80.97%	91.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.56%	95.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.21%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.02%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 175975
• LOTUS: LTS0078027
• wikiData: Q105302545