9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2R,3S,4R,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Internal ID | 820a6c24-ad0a-49eb-90c6-7a9c14a8a28c |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2R,3S,4R,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
SMILES (Canonical) | COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(COC5C(C(C(CO5)O)O)O)O)OC6C(C(C(CO6)O)OC7C(C(CO7)(CO)O)O)O)COC3=O)C8=CC9=C(C=C8)OCO9)OC |
SMILES (Isomeric) | COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@](CO4)(CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)COC3=O)C8=CC9=C(C=C8)OCO9)OC |
InChI | InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36-39,42-48,50-51H,8-15H2,1-2H3/t20-,21-,28+,29-,30+,32-,33+,34+,36+,37-,38+,39+,40-,41-/m1/s1 |
InChI Key | WXAISWUHCSJJHM-NJTVZCEGSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C41H48O23 |
Molecular Weight | 908.80 g/mol |
Exact Mass | 908.25863777 g/mol |
Topological Polar Surface Area (TPSA) | 319.00 Ų |
XlogP | -2.60 |
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 | 99.45% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.68% | 94.45% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.26% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.56% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.24% | 94.80% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 96.00% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.83% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.55% | 95.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.94% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.37% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
CHEMBL2535 | P11166 | Glucose transporter | 90.03% | 98.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.99% | 96.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.52% | 97.14% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.11% | 92.98% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.97% | 95.53% |
CHEMBL1907 | P15144 | Aminopeptidase N | 84.24% | 93.31% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.47% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.38% | 97.28% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.31% | 94.75% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.19% | 97.50% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.42% | 92.88% |
CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.30% | 82.50% |
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.
Garcinia subelliptica |
Maclura cochinchinensis |
PubChem | 44559772 |
LOTUS | LTS0247581 |
wikiData | Q105179604 |