(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
| Internal ID | b8424a3c-b404-4fa1-9434-59330ab39c6a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
| SMILES (Canonical) | CC(CCC(=O)C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C2C(CC3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CCC(=O)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O |
| InChI | InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)57-36-33(53)31(51)29(49)23(17-44)55-36)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(56-35-32(52)30(50)28(48)22(16-43)54-35)10-11-41(24)18-42(34,41)13-12-39(27,40)6/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/m1/s1 |
| InChI Key | DFDNICKFFXMJLY-BEAMQALRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H70O15 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 256.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e2f97670-83e7-11ee-87fb-d9a853cc17e9.jpg "2D Structure of (6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-10,14-dihydroxy-7,7,12,16-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.66% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.82% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.90% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.50% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.53% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.71% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.35% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.82% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.73% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.87% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.23% | 82.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.93% | 95.58% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.74% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.41% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.09% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.94% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.54% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.82% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.85% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.80% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.01% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.56% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.53% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.46% | 92.88% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.14% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.08% | 94.33% |
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.
| Tarenna gracilipes |
| PubChem | 25098901 |
| LOTUS | LTS0020688 |
| wikiData | Q104977767 |