[(3S,10R,12R,13S,14S,17S)-17-(1-benzoyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
| Internal ID | 779c5f53-8131-4461-b950-1b06bdef40e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,10R,12R,13S,14S,17S)-17-(1-benzoyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CC=C3C2)O)C(C)OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)C)OC)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)O)OC |
| SMILES (Isomeric) | CC1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CC=C3C2)O)C(C)OC(=O)C6=CC=CC=C6)C)OC(=O)C7=CC=CC=C7)C)OC)O[C@H]8C[C@H]([C@@H](C(O8)C)O[C@H]9C([C@H]([C@@H](C(O9)C)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O)OC)O)OC |
| InChI | InChI=1S/C62H88O21/c1-31(76-56(68)35-16-12-10-13-17-35)39-23-25-62(70)40-21-20-37-26-38(22-24-60(37,5)41(40)27-45(61(39,62)6)80-57(69)36-18-14-11-15-19-36)78-46-28-42(71-7)52(32(2)74-46)81-47-29-43(72-8)53(33(3)75-47)82-59-51(67)55(73-9)54(34(4)77-59)83-58-50(66)49(65)48(64)44(30-63)79-58/h10-20,31-34,38-55,58-59,63-67,70H,21-30H2,1-9H3/t31?,32?,33?,34?,38-,39+,40?,41?,42+,43+,44?,45+,46-,47-,48+,49-,50?,51?,52+,53+,54+,55+,58-,59-,60-,61-,62-/m0/s1 |
| InChI Key | SXTZIDNXMZXWCP-DNHKMJRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H88O21 |
| Molecular Weight | 1169.30 g/mol |
| Exact Mass | 1168.58180981 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(3S,10R,12R,13S,14S,17S)-17-(1-benzoyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a8cc8a0-85ff-11ee-aeae-d3a47a399ba1.jpg "2D Structure of [(3S,10R,12R,13S,14S,17S)-17-(1-benzoyloxyethyl)-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate")
| 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 | 98.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.69% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.17% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.81% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.67% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 89.68% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.50% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.03% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.97% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.57% | 95.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.51% | 93.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.24% | 85.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.06% | 94.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.94% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.71% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.02% | 83.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.73% | 97.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.22% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.79% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 162868854 |
| LOTUS | LTS0168383 |
| wikiData | Q104983540 |