(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
| Internal ID | fa35fcf6-5b27-4e2b-b5a8-1a49c4d01541 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1=O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)OC1=O |
| InChI | InChI=1S/C40H62O16/c1-15-25-23(53-35(15)49)13-22-20-7-6-18-12-19(8-10-39(18,4)21(20)9-11-40(22,25)5)52-38-34(56-37-31(47)29(45)27(43)17(3)51-37)32(48)33(24(14-41)54-38)55-36-30(46)28(44)26(42)16(2)50-36/h6,15-17,19-34,36-38,41-48H,7-14H2,1-5H3/t15-,16-,17-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,36-,37-,38+,39-,40-/m0/s1 |
| InChI Key | DITLNCLWUCYKIJ-GSXMROJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H62O16 |
| Molecular Weight | 798.90 g/mol |
| Exact Mass | 798.40378589 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ece79560-8590-11ee-8e0f-edb0061d6979.jpg "2D Structure of (1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one")
| 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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.13% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.60% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.13% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.53% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.60% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.52% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.05% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.51% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.92% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.74% | 97.36% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.63% | 96.43% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.35% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.29% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.03% | 97.33% |
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.
| Asparagus dumosus |
| Dioscorea spongiosa |
| PubChem | 100958774 |
| LOTUS | LTS0274993 |
| wikiData | Q104981663 |