(1R,3S,4S,5S,6R,10S,11S,12S,13R,17R,18S,19S,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione
| Internal ID | fb1fbdbd-948d-470c-a9a1-3be413d1a401 |
| Taxonomy | Lignans, neolignans and related compounds > Cyclobutane lignans |
| IUPAC Name | (1R,3S,4S,5S,6R,10S,11S,12S,13R,17R,18S,19S,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C4C(C(C4C(=O)O1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)[C@H]4[C@H]([C@@H]([C@H]4C(=O)O1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C30H34O15/c31-11-30-26(38)23(35)17(44-30)10-42-28(40)21-19(13-3-7-15(33)8-4-13)18(12-1-5-14(32)6-2-12)20(21)27(39)41-9-16-22(34)24(36)25(37)29(43-16)45-30/h1-8,16-26,29,31-38H,9-11H2/t16-,17-,18+,19+,20-,21+,22-,23-,24+,25-,26+,29-,30+/m1/s1 |
| InChI Key | LXZBDLMRSNTLOR-POUUPCGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O15 |
| Molecular Weight | 634.60 g/mol |
| Exact Mass | 634.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4S,5S,6R,10S,11S,12S,13R,17R,18S,19S,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1b1de930-8669-11ee-ae7c-4fa9add78aa6.jpg "2D Structure of (1R,3S,4S,5S,6R,10S,11S,12S,13R,17R,18S,19S,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-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 | 99.12% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.84% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.29% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.37% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.78% | 93.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.64% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.21% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.57% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.57% | 96.95% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.03% | 95.48% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.78% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.53% | 85.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.17% | 89.67% |
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.
| Bidens parviflora |
| PubChem | 162898780 |
| LOTUS | LTS0221908 |
| wikiData | Q105159173 |