(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Internal ID | 9853f512-1f4e-40d3-85c1-c354f5410832 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
IUPAC Name | (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one |
SMILES (Canonical) | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C |
SMILES (Isomeric) | C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C |
InChI | InChI=1S/C36H60O9/c1-19(9-14-27(33(4,5)43)45-31-30(42)29(41)28(40)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-13-25(38)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-25,27-31,37-38,40-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1 |
InChI Key | FEFDBUMZKFXMGF-AFMKTRLNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H60O9 |
Molecular Weight | 636.90 g/mol |
Exact Mass | 636.42373349 g/mol |
Topological Polar Surface Area (TPSA) | 157.00 Ų |
XlogP | 3.50 |
There are no found synonyms. |
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 | 98.16% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.74% | 97.79% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.85% | 96.61% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.70% | 94.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.81% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.31% | 96.21% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.40% | 83.82% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
CHEMBL220 | P22303 | Acetylcholinesterase | 84.27% | 94.45% |
CHEMBL1907 | P15144 | Aminopeptidase N | 84.16% | 93.31% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.36% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.26% | 93.04% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.72% | 90.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.49% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.40% | 91.07% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.34% | 93.18% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
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.
Siraitia grosvenorii |
PubChem | 11093434 |
LOTUS | LTS0208315 |
wikiData | Q104993944 |