(3Z,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Internal ID | d9fbad8e-6b45-44f0-b26a-6509ee19dcfa |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (3Z,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)COC4C(C(C(C(O4)CO)O)O)O)O |
SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/[C@H](COC3=O)O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
InChI | InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5-/t15-,16+,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 |
InChI Key | VUEPOIYXKZTLMD-NRJFPKKSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H40O10 |
Molecular Weight | 512.60 g/mol |
Exact Mass | 512.26214747 g/mol |
Topological Polar Surface Area (TPSA) | 166.00 Ų |
XlogP | 0.00 |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.09% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.05% | 96.61% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 84.16% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.02% | 82.69% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.64% | 95.93% |
CHEMBL1977 | P11473 | Vitamin D receptor | 83.24% | 99.43% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.41% | 98.10% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.95% | 94.75% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.62% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.77% | 97.36% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.20% | 91.24% |
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.
Andrographis paniculata |
PubChem | 162962969 |
LOTUS | LTS0208513 |
wikiData | Q105297174 |