(1S,11R,12R,13R,21S,22S,23R,24S)-13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-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
Internal ID | f8aa3ee2-8739-41ec-a71a-a7437d51c35a |
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-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-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)N(C)C)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)N(C)C)O)(C)O)OC)OC)(C)O)O |
InChI | InChI=1S/C36H45NO14/c1-13-28(42)35(3,45)31(47-8)33(48-13)50-27-18-14(12-34(2,44)30(27)46-7)11-16-19(23(18)39)24(40)20-15(22(16)38)9-10-17-26(20)49-32-25(41)21(37(5)6)29(43)36(17,4)51-32/h9-11,13,21,25,27-33,39,41-45H,12H2,1-8H3/t13?,21-,25-,27+,28?,29-,30+,31?,32-,33?,34+,35?,36-/m0/s1 |
InChI Key | BZFHXAJTVQBODO-WJQQIYQJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H45NO14 |
Molecular Weight | 715.70 g/mol |
Exact Mass | 715.28400511 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | -0.20 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.44% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.74% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.11% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.91% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.60% | 86.33% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.34% | 85.11% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.64% | 95.64% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.95% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.77% | 93.40% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.62% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.23% | 96.67% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.79% | 94.42% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.57% | 94.73% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.51% | 91.03% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.21% | 95.93% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.11% | 90.24% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.90% | 82.38% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.66% | 96.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.87% | 96.38% |
CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.56% | 80.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.56% | 91.07% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.26% | 100.00% |
CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.02% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Berberis integerrima |
PubChem | 139587745 |
LOTUS | LTS0123386 |
wikiData | Q105240997 |