CID 139585982

Details

• Internal ID: 26fa9555-d4d5-4afc-a842-bfa331e77a3a
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: methyl (1R,2R,4S)-4-[5-[5-[(3-amino-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• InChI: InChI=1S/C42H52N2O15/c1-8-42(52)16-28(32-21(34(42)40(51)53-7)12-22-33(37(32)50)36(49)31-20(35(22)48)10-9-11-25(31)45)57-29-14-24(44(5)6)38(18(3)54-29)58-30-15-27(47)39(19(4)55-30)59-41-23(43)13-26(46)17(2)56-41/h9-13,17-19,24,27-30,34,38-39,41,45,47,50,52H,8,14-16,43H2,1-7H3/t17?,18?,19?,24?,27?,28-,29?,30?,34-,38?,39?,41?,42+/m0/s1
• InChI Key: OHMUKIWRHXAZQS-ITYAIZDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₁₅
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.33676896 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 2.80

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	99.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.72%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.19%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.51%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.92%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.91%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.07%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.51%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	91.22%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.00%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.16%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.05%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.21%	100.00%
CHEMBL4208	P20618	Proteasome component C5	87.11%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.93%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.83%	96.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.83%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.77%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.75%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.64%	96.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.94%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.70%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.37%	92.88%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.19%	99.15%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.05%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.01%	95.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.00%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	80.40%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585982
• LOTUS: LTS0069105
• wikiData: Q77496184