[(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 4-methoxybenzoate
| Internal ID | 15ec3989-b291-4893-96eb-d6141061a6b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC=C(C=C6)OC)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC=C(C=C6)OC)O |
| InChI | InChI=1S/C43H64O11/c1-22(2)9-16-32(46)23(3)35-34(20-31-30-15-12-27-19-28(45)17-18-42(27,6)36(30)33(47)21-43(31,35)7)53-41-39(52-25(5)44)38(37(48)24(4)51-41)54-40(49)26-10-13-29(50-8)14-11-26/h10-14,22-24,28,30-39,41,45-48H,9,15-21H2,1-8H3/t23-,24+,28+,30+,31+,32+,33-,34+,35+,36-,37+,38-,39-,41+,42+,43+/m1/s1 |
| InChI Key | BSFLASOHEZNHHL-ZMBGAFRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64O11 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c5b16660-8640-11ee-aae7-93204d2333fc.jpg "2D Structure of [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 4-methoxybenzoate")
| 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 | 99.75% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.30% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 97.15% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.03% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.89% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.68% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.19% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.83% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.32% | 91.19% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.01% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.51% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.91% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.35% | 94.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.01% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.72% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.53% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.89% | 85.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.54% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.23% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.92% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.88% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 80.65% | 96.01% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.42% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.04% | 90.71% |
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 | 101036741 |
| LOTUS | LTS0101727 |
| wikiData | Q104945233 |