4-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol
| Internal ID | 14ec38f9-2bb3-4570-af9a-11730ffd6293 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans > 9,9p-dihydroxyaryltetralin lignans |
| IUPAC Name | 4-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CC4=CC(=C(C=C34)O)OC)(CO)O)CO)OC)O)CC5(COC(C5CO)C6=CC(=C(C=C6)O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CC4=CC(=C(C=C34)O)OC)(CO)O)CO)OC)O)CC5(COC(C5CO)C6=CC(=C(C=C6)O)OC)O |
| InChI | InChI=1S/C40H46O14/c1-50-31-10-21(5-6-29(31)44)38-28(17-42)40(49,19-54-38)14-20-7-25(36(46)33(8-20)52-3)26-9-22(11-34(53-4)37(26)47)35-24-13-30(45)32(51-2)12-23(24)15-39(48,18-43)27(35)16-41/h5-13,27-28,35,38,41-49H,14-19H2,1-4H3 |
| InChI Key | TZQIHCIPTUUXIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46O14 |
| Molecular Weight | 750.80 g/mol |
| Exact Mass | 750.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 4-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c27ea0c0-86d4-11ee-b017-7f56dca19a7a.jpg "2D Structure of 4-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol")
| 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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.24% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.31% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.57% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.68% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.50% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.15% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.55% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.26% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.08% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.68% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.23% | 85.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.44% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.44% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.17% | 97.28% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.74% | 97.50% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.14% | 91.96% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.14% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.59% | 98.75% |
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.
| Cerbera manghas |
| PubChem | 14539964 |
| LOTUS | LTS0137013 |
| wikiData | Q105268331 |