(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(5E)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-1,5-dien-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Internal ID | d39272ea-df64-4b36-8a10-4331ba5e8907 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(5E)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-1,5-dien-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
SMILES (Canonical) | CC(=CCCC(=C)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)COC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | C/C(=C\CCC(=C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C)/CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C48H76O18/c1-22(20-61-42-39(58)36(55)33(52)27(18-49)63-42)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)38(57)35(54)29(65-44)21-62-43-40(59)37(56)34(53)28(19-50)64-43/h9,11,24,26-30,32-44,49-50,52-60H,2,8,10,12-21H2,1,3-7H3/b22-9+/t24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 |
InChI Key | QYJWHCSIKXQJJR-WQIICGAASA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O18 |
Molecular Weight | 941.10 g/mol |
Exact Mass | 940.50316557 g/mol |
Topological Polar Surface Area (TPSA) | 295.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of (3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(5E)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-1,5-dien-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 2D Structure of (3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(5E)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-1,5-dien-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/6cea4d60-8568-11ee-8577-6bbcf520f8e8.jpg)
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 | 99.16% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.28% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.40% | 92.50% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.56% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.88% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.72% | 99.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.36% | 93.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.31% | 96.21% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.19% | 94.00% |
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.
Gnetum hainanense |
PubChem | 101921693 |
LOTUS | LTS0189424 |
wikiData | Q105114908 |