8-Hydroxy-1,12-dimethyl-6-propan-2-yl-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
Internal ID | f65be157-28e1-44ae-b0e2-b6513f87fab1 |
Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
IUPAC Name | 8-hydroxy-1,12-dimethyl-6-propan-2-yl-15-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
SMILES (Canonical) | CC(C)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)(C(=O)O3)C)O |
SMILES (Isomeric) | CC(C)C1=C2C(C3C4C(CCC(C4(C2=CC(=O)O1)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)(C(=O)O3)C)O |
InChI | InChI=1S/C31H44O16/c1-10(2)24-16-11(7-15(33)46-24)31(4)14(5-6-30(3)26(31)25(19(16)36)47-29(30)41)45-28-23(40)21(38)18(35)13(44-28)9-42-27-22(39)20(37)17(34)12(8-32)43-27/h7,10,12-14,17-23,25-28,32,34-40H,5-6,8-9H2,1-4H3 |
InChI Key | HLCQNKQLAGJUPK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H44O16 |
Molecular Weight | 672.70 g/mol |
Exact Mass | 672.26293531 g/mol |
Topological Polar Surface Area (TPSA) | 251.00 Ų |
XlogP | -3.00 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.34% | 96.21% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
CHEMBL220 | P22303 | Acetylcholinesterase | 86.48% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.19% | 92.62% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.73% | 95.93% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.29% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.18% | 91.07% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.59% | 93.18% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.25% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.76% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.49% | 96.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.91% | 93.04% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.64% | 95.71% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
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.
Nageia nagi |
PubChem | 85155907 |
LOTUS | LTS0177793 |
wikiData | Q105030085 |