2-Hydroxyaclacinomycin A
| Internal ID | e7883f52-f6aa-4017-8cd6-670133d34a07 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O |
| SMILES (Isomeric) | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O |
| InChI | InChI=1S/C42H53NO16/c1-8-42(52)16-28(33-21(35(42)41(51)53-7)13-23-34(38(33)50)37(49)32-22(36(23)48)11-20(44)12-26(32)46)57-30-14-24(43(5)6)39(18(3)55-30)59-31-15-27(47)40(19(4)56-31)58-29-10-9-25(45)17(2)54-29/h11-13,17-19,24,27-31,35,39-40,44,46-47,50,52H,8-10,14-16H2,1-7H3 |
| InChI Key | OPLSIDPSRWNQIH-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H53NO16 |
| Molecular Weight | 827.90 g/mol |
| Exact Mass | 827.33643460 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 3.40 |
| 79127-36-9 |
| methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| BRN 4901298 |
| DTXSID801000275 |
| 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,9-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))- |
| Methyl 2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| 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 | 99.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.02% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.52% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.19% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.04% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.19% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.89% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.37% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.70% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.42% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.18% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.83% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.82% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.96% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.37% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.21% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.47% | 96.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.98% | 85.11% |
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.
| Dittrichia graveolens |
| Dittrichia viscosa subsp. viscosa |
| Geigeria aspera |
| Helichrysum splendidum |
| PubChem | 160078 |
| LOTUS | LTS0069694 |
| wikiData | Q104945081 |