Langkocycline A3

Details

• Internal ID: 2d5343d6-8d83-4dd2-a68c-3d7445f63357
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: (3R,4aR,12bS)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2R,5R,6R)-5-[(2R,4S,5S,6S)-5-hydroxy-4-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• InChI: InChI=1S/C49H66O19/c1-22-29(50)10-13-36(59-22)66-33-18-39(62-25(4)43(33)53)64-31-11-14-37(60-23(31)2)67-34-19-40(63-26(5)44(34)54)65-32-12-15-38(61-24(32)3)68-49-35(52)20-47(6,57)21-48(49,58)17-16-28-42(49)46(56)27-8-7-9-30(51)41(27)45(28)55/h7-9,16-17,22-26,29,31-34,36-40,43-44,50-51,53-54,57-58H,10-15,18-21H2,1-6H3/t22-,23-,24+,25+,26-,29-,31-,32+,33+,34-,36-,37-,38+,39-,40+,43+,44-,47+,48+,49+/m1/s1
• InChI Key: SEGRBHINVDUFID-VIPGCNFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₆O₁₉
• Molecular Weight: 959.00 g/mol
• Exact Mass: 958.41982987 g/mol
• Topological Polar Surface Area (TPSA): 265.00 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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	98.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.59%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	96.46%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	95.37%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.96%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.88%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.10%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.02%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.82%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.26%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.18%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.58%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.49%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.46%	97.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.39%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.16%	93.10%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.04%	97.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.02%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.67%	93.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.85%	83.00%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.76%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.71%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.48%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73387908
• LOTUS: LTS0050880
• wikiData: Q77568682