[(2S,3R,4R,6R)-4-(dimethylamino)-2,4-dimethyl-6-[[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl]oxy]oxan-3-yl] acetate

Details

• Internal ID: 7439ae50-f878-42e2-8630-5cb947661a66
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: [(2S,3R,4R,6R)-4-(dimethylamino)-2,4-dimethyl-6-[[(1R,2R,3R)-3,10,12-trihydroxy-2,7-dimethoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl]oxy]oxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@](C[C@H](O1)O[C@H]2[C@H]([C@@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)OC(=O)C
• InChI: InChI=1S/C32H37NO12/c1-13-29(44-14(2)34)31(3,33(5)6)12-19(43-13)45-27-21-16(28(39)32(4,40)30(27)42-8)11-15-20(25(21)37)26(38)22-17(35)9-10-18(41-7)23(22)24(15)36/h9-11,13,19,27,29-30,35,37,40H,12H2,1-8H3/t13-,19+,27+,29-,30+,31+,32-/m0/s1
• InChI Key: KSIJUTXUYOOHKG-SCLGMHANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₇NO₁₂
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.23157562 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 2.20

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	99.00%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.52%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.35%	96.38%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.59%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	95.01%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	94.13%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.34%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.42%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.09%	82.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.03%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.59%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	88.40%	83.82%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.16%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.08%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.06%	91.03%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.03%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.49%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.44%	97.09%
CHEMBL2535	P11166	Glucose transporter	82.90%	98.75%
CHEMBL261	P00915	Carbonic anhydrase I	81.68%	96.76%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.40%	97.28%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.95%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163027855
• LOTUS: LTS0215755
• wikiData: Q105145429