[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 0b99f3ed-22bc-42c6-80a3-f9e4199a84a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)OC(=O)C=CC8=CC=CC=C8)OC(=O)C)O |
| SMILES (Isomeric) | C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)/C=C/C8=CC=CC=C8)OC(=O)C)O |
| InChI | InChI=1S/C54H78O19/c1-27(2)12-16-36(57)28(3)54(65)40(23-35-33-15-14-31-22-32(18-20-52(31,5)34(33)19-21-53(35,54)6)69-49-45(64)44(63)43(62)39(24-55)70-49)71-51-48(68-29(4)56)46(38(59)26-67-51)73-50-47(42(61)37(58)25-66-50)72-41(60)17-13-30-10-8-7-9-11-30/h7-11,13-14,17,27-28,32-35,37-40,42-51,55,58-59,61-65H,12,15-16,18-26H2,1-6H3/b17-13+/t28-,32+,33-,34+,35+,37-,38+,39-,40+,42+,43-,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54-/m1/s1 |
| InChI Key | XPJVFNVOMZCPBQ-OISHEVBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H78O19 |
| Molecular Weight | 1031.20 g/mol |
| Exact Mass | 1030.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e5417b0-8592-11ee-87d9-d3fcd4460e60.jpg "2D Structure of [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate")
| 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 | 99.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.61% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.52% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.47% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.04% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.80% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.07% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 90.39% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.95% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.17% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.15% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.67% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.54% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.16% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.48% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.13% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.52% | 89.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.45% | 93.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.04% | 95.00% |
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 candicans |
| Ornithogalum saundersiae |
| PubChem | 10328690 |
| LOTUS | LTS0075846 |
| wikiData | Q105338501 |