(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one
| Internal ID | 60d71ca5-c645-44f5-8a32-4ce876d733f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC34CC35CCC6(C(C(CC6(C5CC(=O)C4C2(C)C)C)O)C(C)CCC(C(C)(C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5CC(=O)[C@H]4C2(C)C)C)O)[C@H](C)CC[C@H](C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)O)O |
| InChI | InChI=1S/C47H78O18/c1-20(9-10-28(64-41-37(59)34(56)32(54)25(17-48)62-41)43(5,6)65-39-35(57)31(53)24(51)18-60-39)29-23(50)16-45(8)26-15-22(49)38-42(3,4)27(63-40-36(58)33(55)30(52)21(2)61-40)11-12-47(38)19-46(26,47)14-13-44(29,45)7/h20-21,23-41,48,50-59H,9-19H2,1-8H3/t20-,21+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,44-,45+,46+,47-/m1/s1 |
| InChI Key | DRKWAAMRSYYQHW-RVUORCEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H78O18 |
| Molecular Weight | 931.10 g/mol |
| Exact Mass | 930.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/f9a3da00-86a7-11ee-9a0e-2dba72981d16.jpg "2D Structure of (1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-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 | 98.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.15% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.19% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.04% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.99% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.23% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.03% | 94.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.60% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.07% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.37% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.06% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.84% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.57% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 82.59% | 92.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.25% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.79% | 90.24% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.64% | 95.42% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.59% | 98.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.24% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.17% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.84% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
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.
| Astragalus cicer |
| PubChem | 163059129 |
| LOTUS | LTS0067193 |
| wikiData | Q104987455 |