[(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
Internal ID | 79c56c62-9e9f-4881-a615-7bf899347db0 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate |
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)O)O)O)C)C=O)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)OC7[C@@H]([C@H]([C@H]([C@@H](O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)C=O)O)C=C(C)C |
InChI | InChI=1S/C46H64O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(36(51)35(50)33(19-47)59-44)61-43-38(53)37(52)39(23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,20,22-23,27-40,42-44,47,49-53,55H,11-15,17-19H2,1-5H3/t22-,23+,27+,28-,29-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40-,42-,43?,44-,45+,46-/m1/s1 |
InChI Key | DBISGXLGRVQZTK-CVGQOBPCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H64O15 |
Molecular Weight | 857.00 g/mol |
Exact Mass | 856.42452133 g/mol |
Topological Polar Surface Area (TPSA) | 231.00 Ų |
XlogP | 3.40 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate 2D Structure of [(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7fcac1c0-8643-11ee-9bc8-41d5db663d82.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 | 98.21% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.34% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.68% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.48% | 95.93% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.78% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.16% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.24% | 95.89% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.14% | 85.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.31% | 93.10% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.05% | 95.89% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 88.76% | 98.35% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.45% | 91.19% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.10% | 94.97% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.02% | 99.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.46% | 92.94% |
CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.88% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.23% | 91.07% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.69% | 97.53% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.98% | 97.79% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.95% | 94.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
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 | 163187957 |
LOTUS | LTS0166335 |
wikiData | Q104974422 |