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

Details

• Internal ID: c14ef240-ef64-4a4c-9e90-9b466b5c2be8
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (7R,9S,10R)-7-[(2S,4R,5S,6R)-4-(dimethylamino)-5-[[(1S,3R,5R,8S,10R,12S,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES (Canonical): CCC1(CC(C2=C(C1O)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]1O)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/C40H49NO15/c1-7-40(49)14-24(28-31(38(40)48)35(47)29-30(34(28)46)33(45)27-18(32(29)44)9-8-10-20(27)42)54-25-11-19(41(5)6)36(16(3)50-25)55-26-13-22-37(17(4)51-26)56-39-23(53-22)12-21(43)15(2)52-39/h8-10,15-17,19,22-26,36-39,42,46-49H,7,11-14H2,1-6H3/t15-,16-,17-,19-,22-,23+,24-,25-,26+,36-,37+,38-,39+,40+/m1/s1
• InChI Key: GOYNNCPGHOBFCK-BQMMFQMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₉NO₁₅
• Molecular Weight: 783.80 g/mol
• Exact Mass: 783.31021986 g/mol
• Topological Polar Surface Area (TPSA): 220.00 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	99.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.68%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.18%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.57%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.26%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.83%	95.64%
CHEMBL2996	Q05655	Protein kinase C delta	89.63%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.37%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.80%	96.37%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.97%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.86%	83.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.78%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.46%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.26%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.16%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.69%	92.88%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.48%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.65%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162986296
• LOTUS: LTS0054584
• wikiData: Q105014718