6-hydroxy-10-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
Internal ID | 8155f047-331b-4c33-9796-e3881234c52c |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 6-hydroxy-10-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC3=C(C=C2C4=C5C(=C(C6=C4C7=C(C=C6)OCO7)O)COC5=O)OCO3)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2C4=C5C(=C(C6=C4C7=C(C=C6)OCO7)O)COC5=O)OCO3)O)O)O |
InChI | InChI=1S/C26H22O12/c1-9-20(27)22(29)23(30)26(37-9)38-14-5-16-15(34-7-35-16)4-11(14)17-18-10(2-3-13-24(18)36-8-33-13)21(28)12-6-32-25(31)19(12)17/h2-5,9,20,22-23,26-30H,6-8H2,1H3/t9-,20-,22+,23-,26+/m1/s1 |
InChI Key | HJHDPWPZTWAZDP-KEHLXJEWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H22O12 |
Molecular Weight | 526.40 g/mol |
Exact Mass | 526.11112613 g/mol |
Topological Polar Surface Area (TPSA) | 163.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
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 | 99.73% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.63% | 91.49% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.78% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.60% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.07% | 86.33% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.52% | 97.31% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.27% | 94.80% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.04% | 93.40% |
CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.71% | 82.67% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.92% | 92.62% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.58% | 96.21% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.42% | 97.36% |
CHEMBL2535 | P11166 | Glucose transporter | 86.11% | 98.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.48% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.30% | 97.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.01% | 95.78% |
CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.62% | 98.21% |
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.
Acanthus mollis |
PubChem | 44205806 |
LOTUS | LTS0137074 |
wikiData | Q105029250 |