(1S,11R,12R,13R,21S,22S,23R,24S)-13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

Details

• Internal ID: 296240cf-93be-49bc-bf2b-2842fc57c265
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: (1S,11R,12R,13R,21S,22S,23R,24S)-13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC6=C5OC7C(C(C(C6(O7)C)O)NC)O)(C)O)OC)OC)(C)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)O[C@H]2[C@H]([C@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC6=C5O[C@@H]7[C@H]([C@@H]([C@@H]([C@]6(O7)C)O)NC)O)(C)O)OC)OC)(C)O)O
• InChI: InChI=1S/C35H43NO14/c1-12-27(41)34(3,44)30(46-7)32(47-12)49-26-17-13(11-33(2,43)29(26)45-6)10-15-18(22(17)38)23(39)19-14(21(15)37)8-9-16-25(19)48-31-24(40)20(36-5)28(42)35(16,4)50-31/h8-10,12,20,24,26-32,36,38,40-44H,11H2,1-7H3/t12?,20-,24-,26+,27?,28-,29+,30?,31-,32?,33+,34?,35-/m0/s1
• InChI Key: HXEWDKDWENRZME-BJKYIISASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₃NO₁₄
• Molecular Weight: 701.70 g/mol
• Exact Mass: 701.26835505 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -0.70

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%
CHEMBL1951	P21397	Monoamine oxidase A	98.98%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.66%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.95%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.03%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.72%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.24%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.40%	91.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.78%	91.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.52%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.36%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.32%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	88.02%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.53%	85.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.19%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.04%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.62%	95.83%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.14%	93.40%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.98%	80.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.73%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.97%	85.31%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.88%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.38%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.27%	93.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.05%	92.88%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.52%	95.64%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	80.29%	97.31%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.18%	81.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587413
• LOTUS: LTS0086031
• wikiData: Q77565418