[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate
Internal ID | be79cb82-26ed-4482-af64-bf533f5f3a26 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate |
SMILES (Canonical) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)CO)O)C=C(C)C |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)OC)O)O)C)CO)O)C=C(C)C |
InChI | InChI=1S/C47H68O15/c1-22(2)17-30-23(3)35-33(59-43(30)55)19-32-29-12-9-26-18-28(13-15-46(26,5)31(29)14-16-47(32,35)21-49)58-45-41(37(51)36(50)34(20-48)60-45)62-44-39(53)38(52)40(24(4)57-44)61-42(54)25-7-10-27(56-6)11-8-25/h7-11,17,23-24,28-41,43-45,48-53,55H,12-16,18-21H2,1-6H3/t23-,24+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39-,40+,41-,43-,44+,45-,46+,47-/m1/s1 |
InChI Key | SQNUSCXEWDXTJR-SDIYQBPOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H68O15 |
Molecular Weight | 873.00 g/mol |
Exact Mass | 872.45582146 g/mol |
Topological Polar Surface Area (TPSA) | 223.00 Ų |
XlogP | 3.90 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate 2D Structure of [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/97ab78f0-85b2-11ee-b674-6f7bde534473.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.66% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.54% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.04% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.86% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.40% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 91.42% | 90.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.73% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.29% | 91.07% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.84% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.76% | 86.92% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.70% | 92.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.07% | 92.94% |
CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.85% | 90.24% |
CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.87% | 85.00% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.67% | 94.97% |
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.
Ornithogalum saundersiae |
PubChem | 162929591 |
LOTUS | LTS0069202 |
wikiData | Q105258248 |