[4,5-Dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
| Internal ID | 2dc2f118-1dcb-4cdc-aa6b-02ed44b75b2c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [4,5-dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)OC)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)OC)OC |
| InChI | InChI=1S/C32H42O17/c1-13-26(46-19(35)7-5-14-4-6-16(41-2)17(10-14)42-3)23(38)25(40)30(44-13)47-27-15-8-9-43-29(20(15)32(12-34)28(27)49-32)48-31-24(39)22(37)21(36)18(11-33)45-31/h4-10,13,15,18,20-31,33-34,36-40H,11-12H2,1-3H3 |
| InChI Key | FTSYZMGPOMMSIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O17 |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/98f5fee0-8683-11ee-a57a-5d14eed641f1.jpg "2D Structure of [4,5-Dihydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate")
| 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 | 98.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.65% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.38% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.22% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.68% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.65% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.09% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.17% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.37% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.84% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.40% | 98.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.54% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
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.
| Buddleja japonica |
| Scrophularia deserti |
| Verbascum salviifolium |
| PubChem | 75061297 |
| LOTUS | LTS0179568 |
| wikiData | Q105001283 |