(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-6-methyl-3-oxo-5-(7H-purin-6-ylamino)heptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Internal ID | e72dd3bc-31b2-404f-bab5-78b7030c2756 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-6-methyl-3-oxo-5-(7H-purin-6-ylamino)heptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione |
SMILES (Canonical) | CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)NC6=NC=NC7=C6NC=N7)O)O)C)C |
SMILES (Isomeric) | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)NC6=NC=NC7=C6NC=N7)O)O |
InChI | InChI=1S/C41H57N5O12/c1-36(2)18-9-10-23-38(5)13-20(48)31(41(8,56)25(49)12-24(37(3,4)55)46-34-27-33(43-16-42-27)44-17-45-34)39(38,6)14-26(50)40(23,7)19(18)11-21(32(36)54)57-35-30(53)29(52)28(51)22(15-47)58-35/h9,11,16-17,19-20,22-24,28-31,35,47-48,51-53,55-56H,10,12-15H2,1-8H3,(H2,42,43,44,45,46)/t19-,20-,22-,23+,24-,28+,29+,30-,31+,35-,38+,39-,40+,41+/m1/s1 |
InChI Key | MREUELDSJSOJLT-UXSHJATCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H57N5O12 |
Molecular Weight | 811.90 g/mol |
Exact Mass | 811.40037227 g/mol |
Topological Polar Surface Area (TPSA) | 278.00 Ų |
XlogP | 1.40 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.10% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.04% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.93% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.66% | 89.34% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.71% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.17% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.93% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.74% | 96.77% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.80% | 97.53% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
CHEMBL290 | Q13370 | Phosphodiesterase 3B | 82.01% | 94.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.78% | 94.75% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.77% | 91.03% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
CHEMBL2535 | P11166 | Glucose transporter | 81.43% | 98.75% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.75% | 96.61% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
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.
Cucurbita pepo |
PubChem | 162996245 |
LOTUS | LTS0086462 |
wikiData | Q105170523 |