4-[1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
| Internal ID | 2a425239-9aec-4f9f-a869-5d90b33d7254 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 4-[1,5-dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H62O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-10,22-26,33-36,38-41,48,52,55-56H,11-21H2,1-6H3,(H,53,54) |
| InChI Key | FMPNXDMJKBQLJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H62O18 |
| Molecular Weight | 939.00 g/mol |
| Exact Mass | 938.39361512 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 4-[1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eba37c40-8474-11ee-bb76-654303111071.jpg "2D Structure of 4-[1,5-Dihydroxy-6-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.09% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.37% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.93% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.67% | 97.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.81% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.00% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.68% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.20% | 99.15% |
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.
| There are no matching plants. |
| PubChem | 76513691 |
| LOTUS | LTS0122061 |
| wikiData | Q104166534 |