[(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-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-3,5-dihydroxy-6-methyloxan-4-yl] 4-methoxybenzoate
Internal ID | 8956789d-89c2-47b6-af16-ad3d2955a7c7 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-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-3,5-dihydroxy-6-methyloxan-4-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)O)OC(=O)C8=CC=C(C=C8)OC)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)O)OC(=O)C8=CC=C(C=C8)OC)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(38(52)37(51)34(20-48)60-45)62-44-39(53)40(36(50)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-/m0/s1 |
InChI Key | GDTVVMIGIWCPLW-IGKSQSDDSA-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 [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-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-3,5-dihydroxy-6-methyloxan-4-yl] 4-methoxybenzoate 2D Structure of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-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-3,5-dihydroxy-6-methyloxan-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1f716160-85fb-11ee-b79c-3ff9f494aaef.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.69% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.36% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.23% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.86% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.36% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.19% | 91.07% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.17% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.05% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.97% | 91.19% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.12% | 94.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.95% | 91.49% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.90% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.66% | 96.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.11% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 84.38% | 98.95% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.43% | 90.24% |
CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.14% | 92.94% |
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 | 163188146 |
LOTUS | LTS0190677 |
wikiData | Q105006953 |