methyl (1R,2R,4R)-4-[(2R,4R,5R,6S)-4-(dimethylamino)-5-[[(1R,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Details

• Internal ID: 7fcd2a3c-b553-45d4-93b8-5664383a99a5
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: methyl (1R,2R,4R)-4-[(2R,4R,5R,6S)-4-(dimethylamino)-5-[[(1R,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES (Canonical): CCC1(CC(C2=C(C1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
• SMILES (Isomeric): CC[C@]1(C[C@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@H]([C@H]([C@@H](O5)C)O[C@@H]6C[C@H]7[C@@H]([C@@H](O6)C)O[C@@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)N(C)C)O
• InChI: InChI=1S/C42H51NO16/c1-8-42(51)15-25(29-30(33(42)40(50)52-7)37(49)31-32(36(29)48)35(47)28-19(34(31)46)10-9-11-21(28)44)57-26-12-20(43(5)6)38(17(3)53-26)58-27-14-23-39(18(4)54-27)59-41-24(56-23)13-22(45)16(2)55-41/h9-11,16-18,20,23-27,33,38-39,41,44,48-49,51H,8,12-15H2,1-7H3/t16-,17-,18-,20+,23-,24-,25+,26-,27+,33-,38-,39+,41+,42+/m0/s1
• InChI Key: DKXGZTHFCJJLIP-PGFBMTGHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₁NO₁₆
• Molecular Weight: 825.80 g/mol
• Exact Mass: 825.32078454 g/mol
• Topological Polar Surface Area (TPSA): 226.00 Ų
• XlogP: 4.00

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	99.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.93%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.38%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.95%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.17%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.42%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.22%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.57%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.56%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.20%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.35%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.66%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.66%	97.79%
CHEMBL261	P00915	Carbonic anhydrase I	83.38%	96.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.36%	92.62%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.85%	92.88%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.59%	96.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.18%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.40%	85.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.16%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589245
• LOTUS: LTS0096618
• wikiData: Q105183130