Langkocycline A2

Details

• Internal ID: 79dba841-c72f-4033-be43-c0240854c4b8
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: (3R,4aR,12bS)-12b-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-4-[(2R,5R,6R)-5-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• InChI: InChI=1S/C43H56O17/c1-19-27(57-33-15-26(45)37(47)21(3)55-33)9-11-31(53-19)59-29-16-34(56-22(4)38(29)48)58-28-10-12-32(54-20(28)2)60-43-30(46)17-41(5,51)18-42(43,52)14-13-24-36(43)40(50)23-7-6-8-25(44)35(23)39(24)49/h6-8,13-14,19-22,26-29,31-34,37-38,44-45,47-48,51-52H,9-12,15-18H2,1-5H3/t19-,20+,21+,22-,26+,27-,28+,29-,31-,32+,33-,34+,37+,38-,41+,42+,43+/m1/s1
• InChI Key: DOBHYAQTLZTUTI-JSWZELETSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₆O₁₇
• Molecular Weight: 844.90 g/mol
• Exact Mass: 844.35175031 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 1.30

Synonyms

• (3R,4aR,12bS)-12b-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-4-[(2R,5R,6R)-5-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• (3R,4aR,12bS)-12b-((2S,5S,6S)-5-((2S,4R,5R,6R)-4-((2R,5R,6R)-5-((2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
• RefChem:152247
• CHEBI:201131

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	98.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.21%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.95%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.82%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.54%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.07%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.75%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.28%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.32%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.16%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.99%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.69%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.59%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.76%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.52%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.46%	97.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.21%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	83.74%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.41%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.55%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.43%	92.94%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.98%	93.10%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.60%	95.83%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.98%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.85%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73387907
• LOTUS: LTS0091985
• wikiData: Q77281342