(3S,4S,10R,11R,18R)-4,18-bis(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-10-(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol
| Internal ID | 0f2ff7d5-1ed6-42ff-b5c9-cb0a5cb39fc0 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (3S,4S,10R,11R,18R)-4,18-bis(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-10-(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol |
| SMILES (Canonical) | C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC5=C(C1=C34)C(C(O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O |
| SMILES (Isomeric) | C1[C@@H](C2=C(C=C(C=C2O)O)[C@H]3[C@@H](OC4=CC5=C(C1=C34)[C@@H]([C@H](O5)C6=C(C=C(C=C6)O)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O |
| InChI | InChI=1S/C42H32O11/c43-20-3-1-18(2-4-20)41-40-29-12-25(48)15-33(51)37(29)28(26-7-5-21(44)13-31(26)49)16-30-38-34(17-35(52-41)39(30)40)53-42(27-8-6-22(45)14-32(27)50)36(38)19-9-23(46)11-24(47)10-19/h1-15,17,28,36,40-51H,16H2/t28-,36+,40-,41+,42-/m1/s1 |
| InChI Key | BSDPTOWSJIJJPY-JGKLALJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H32O11 |
| Molecular Weight | 712.70 g/mol |
| Exact Mass | 712.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of (3S,4S,10R,11R,18R)-4,18-bis(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-10-(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d26c0d80-87fc-11ee-99e7-1fddf0ff3085.jpg "2D Structure of (3S,4S,10R,11R,18R)-4,18-bis(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-10-(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-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 | 98.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.35% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.94% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.07% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.94% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.74% | 99.15% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.54% | 96.42% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.54% | 99.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.52% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.99% | 95.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.48% | 95.62% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 81.20% | 90.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 99.17% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.57% | 83.14% |
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.
| Gnetum gnemon |
| PubChem | 163008708 |
| LOTUS | LTS0079453 |
| wikiData | Q104667528 |