3-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-6-methyloxan-2-yl]oxy-9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Details

• Internal ID: 495584f9-7549-4884-a425-bf8eceabc59c
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: 3-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-6-methyloxan-2-yl]oxy-9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• InChI: InChI=1S/C43H49NO16/c1-17-25(45)12-24(44)39(55-17)58-27-8-9-32(54-19(27)3)60-41(5)15-31(47)43(52)34-23(10-11-42(43,51)16-41)36(49)33-22(37(34)50)7-6-21(35(33)48)28-14-29-38(20(4)53-28)59-40-30(57-29)13-26(46)18(2)56-40/h6-7,10-12,17-20,27-30,32,38-40,48,51-52H,8-9,13-16,44H2,1-5H3
• InChI Key: OSNYOGYREUNYPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉NO₁₆
• Molecular Weight: 835.80 g/mol
• Exact Mass: 835.30513448 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 0.50

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	99.55%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	99.01%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.73%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.35%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.11%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.50%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.46%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	93.36%	97.79%
CHEMBL284	P27487	Dipeptidyl peptidase IV	93.09%	95.69%
CHEMBL221	P23219	Cyclooxygenase-1	90.75%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.05%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.90%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.39%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.45%	93.04%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.19%	94.42%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.84%	90.71%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.70%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.26%	94.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.98%	91.23%
CHEMBL240	Q12809	HERG	83.31%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.95%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.90%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.80%	85.14%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	82.60%	95.72%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.46%	96.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.30%	88.84%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	82.25%	94.01%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.54%	96.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.33%	91.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.07%	85.30%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72681551
• LOTUS: LTS0070620
• wikiData: Q104193705