12-Methoxy-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
| Internal ID | ee959187-f570-41d8-a3ce-62d415cfa192 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 12-methoxy-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione |
| SMILES (Canonical) | COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3 |
| InChI Key | MSBCRZZTWJVLJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O13 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.07474062 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.20 |
| 182138-70-1 |
![2D Structure of 12-Methoxy-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/98292870-870c-11ee-8fed-7d910ca4b2fe.jpg "2D Structure of 12-Methoxy-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione")
| 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 | 99.61% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.40% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.30% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.66% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.39% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.02% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.08% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.84% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.47% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.24% | 83.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.87% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.33% | 85.14% |
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.
| Camptotheca acuminata |
| Crypteronia paniculata |
| Phyllagathis rotundifolia |
| PubChem | 73157794 |
| LOTUS | LTS0073385 |
| wikiData | Q105171061 |