[(9R)-4,5,9-trihydroxy-10-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
Internal ID | eee424c0-cb46-4d50-a731-731acbff2f8b |
Taxonomy | Benzenoids > Anthracenes |
IUPAC Name | [(9R)-4,5,9-trihydroxy-10-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate |
SMILES (Canonical) | CC(C(C)O)C(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3O |
SMILES (Isomeric) | C[C@H]([C@H](C)O)C(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O |
InChI | InChI=1S/C26H30O12/c1-10(11(2)28)25(35)37-9-12-6-14-19(16(30)7-12)21(32)18-13(4-3-5-15(18)29)26(14,36)24-23(34)22(33)20(31)17(8-27)38-24/h3-7,10-11,17,20,22-24,27-31,33-34,36H,8-9H2,1-2H3/t10-,11+,17-,20-,22+,23-,24-,26-/m1/s1 |
InChI Key | LHIPKJMQYMTREZ-LIEJRACDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H30O12 |
Molecular Weight | 534.50 g/mol |
Exact Mass | 534.17372639 g/mol |
Topological Polar Surface Area (TPSA) | 214.00 Ų |
XlogP | -0.40 |
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 | 98.70% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.30% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.82% | 91.24% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.77% | 96.38% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.08% | 99.15% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.85% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.37% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.46% | 95.93% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.44% | 90.00% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.12% | 85.31% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.52% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.31% | 96.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.50% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.00% | 99.23% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.90% | 93.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.82% | 91.19% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.24% | 86.92% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.07% | 90.08% |
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.
Aloe littoralis |
PubChem | 163001539 |
LOTUS | LTS0136849 |
wikiData | Q105151784 |