methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
| Internal ID | e1e9acf1-7586-4b41-a878-5f72b6b55016 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H23ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)22(38)14-9(33)3-4-10(34)15(14)26(30)41)20(32)25-16(21(13)37)23(39)17-11(35)5-6-12(36)31(17,44-25)28(42)43-2/h3-4,12,18,27,33-34,36-39H,5-7H2,1-2H3/t12-,18-,27-,29-,30+,31-/m1/s1 |
| InChI Key | KWKVKMGRGLNLIZ-LQQCKAEVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H23ClO13 |
| Molecular Weight | 639.00 g/mol |
| Exact Mass | 638.0827185 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f1ca97e0-8659-11ee-8e3e-b36dbd8f1511.jpg "2D Structure of methyl (1R,7S,8R,17S,28S,30R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-methyl-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-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% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.79% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.80% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.02% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.57% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.55% | 96.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.48% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.57% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.69% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.18% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.17% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.85% | 91.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.78% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.38% | 85.00% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.16% | 98.57% |
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 | 101928127 |
| LOTUS | LTS0220772 |
| wikiData | Q104392187 |