4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
| Internal ID | cbfba8d9-db41-4ed9-b32d-ccf9788ddde6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones > Podophyllotoxins |
| IUPAC Name | 4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=C(C5=C(C=C24)OCO5)OC)OC6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C29H34O14/c1-35-14-5-11(6-15(36-2)25(14)37-3)18-12-7-16-26(41-10-40-16)27(38-4)20(12)24(13-9-39-28(34)19(13)18)43-29-23(33)22(32)21(31)17(8-30)42-29/h5-7,13,17-19,21-24,29-33H,8-10H2,1-4H3 |
| InChI Key | ZBHUQQHYXHVILV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O14 |
| Molecular Weight | 606.60 g/mol |
| Exact Mass | 606.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/e30ace90-8604-11ee-9be9-b15a15cc163c.jpg "2D Structure of 4-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one")
| 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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.20% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.78% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.61% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.09% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.71% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.86% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.49% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.47% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.96% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.49% | 82.67% |
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.
| Libocedrus chevalieri |
| Linum cariense |
| Linum catharticum |
| Linum flavum |
| PubChem | 14229358 |
| LOTUS | LTS0200823 |
| wikiData | Q105370608 |