(1R,2S,3S,6E,8S,9R,10S,12R,16R)-9-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-2-[[(4S,5R,6R,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione
Internal ID | c8877e7a-0905-461a-9ba6-8a12edc60ab7 |
Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
IUPAC Name | (1R,2S,3S,6E,8S,9R,10S,12R,16R)-9-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-2-[[(4S,5R,6R,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione |
SMILES (Canonical) | CC1CC(C(=O)CCC2C(O2)C(C(OC(=O)C=CC(C1OC3C(C(C(C(O3)C)O)OC)OC)C)C)COC4C(C5(CC(O4)C)C(OC(=O)O5)C)O)C |
SMILES (Isomeric) | C[C@H]1C[C@H](C(=O)CC[C@@H]2[C@H](O2)[C@H]([C@@H](OC(=O)/C=C/[C@@H]([C@@H]1O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)C)CO[C@H]4[C@@H]([C@]5(C[C@H](O4)C)[C@@H](OC(=O)O5)C)O)C |
InChI | InChI=1S/C37H58O15/c1-17-10-13-27(39)47-21(5)24(16-45-35-33(41)37(15-20(4)46-35)23(7)49-36(42)52-37)30-26(50-30)12-11-25(38)18(2)14-19(3)29(17)51-34-32(44-9)31(43-8)28(40)22(6)48-34/h10,13,17-24,26,28-35,40-41H,11-12,14-16H2,1-9H3/b13-10+/t17-,18+,19-,20+,21-,22+,23-,24-,26+,28+,29-,30+,31+,32+,33-,34-,35+,37-/m0/s1 |
InChI Key | JRPJKCYMZAFDRS-WVKWLHFHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H58O15 |
Molecular Weight | 742.80 g/mol |
Exact Mass | 742.37757114 g/mol |
Topological Polar Surface Area (TPSA) | 187.00 Ų |
XlogP | 2.80 |
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 | 99.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
CHEMBL1871 | P10275 | Androgen Receptor | 89.43% | 96.43% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.35% | 89.63% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.64% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.51% | 94.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.58% | 97.36% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.36% | 90.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.07% | 93.04% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.58% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.78% | 96.77% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.42% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
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.
Corylus avellana |
Taxus baccata |
Taxus cuspidata |
Taxus wallichiana |
PubChem | 162956484 |
LOTUS | LTS0254987 |
wikiData | Q104389136 |