(8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-5-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2,6-dihydroxy-6-methyl-3-oxoheptan-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 | d94d8f30-32b9-4fdb-8578-388e14944df7 |
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)-5-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2,6-dihydroxy-6-methyl-3-oxoheptan-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=C7C(=NC=N6)N(C=N7)C8C(C(C(O8)CO)O)O)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=C7C(=NC=N6)N(C=N7)[C@@H]8[C@@H]([C@@H]([C@@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C46H65N5O16/c1-41(2)19-9-10-25-43(5)13-21(54)35(44(43,6)14-28(56)45(25,7)20(19)11-22(36(41)62)66-40-34(61)32(59)30(57)24(16-53)67-40)46(8,64)27(55)12-26(42(3,4)63)50-37-29-38(48-17-47-37)51(18-49-29)39-33(60)31(58)23(15-52)65-39/h9,11,17-18,20-21,23-26,30-35,39-40,52-54,57-61,63-64H,10,12-16H2,1-8H3,(H,47,48,50)/t20-,21-,23+,24-,25+,26-,30+,31-,32+,33-,34-,35+,39+,40-,43+,44-,45+,46+/m1/s1 |
InChI Key | URTOXXGIVHAQEK-HFWVBHEDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H65N5O16 |
Molecular Weight | 944.00 g/mol |
Exact Mass | 943.44263100 g/mol |
Topological Polar Surface Area (TPSA) | 337.00 Ų |
XlogP | -0.30 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.18% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.02% | 94.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.84% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.35% | 94.73% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.30% | 96.61% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 90.32% | 80.33% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.94% | 89.34% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 87.90% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.04% | 95.89% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.76% | 97.53% |
CHEMBL3589 | P55263 | Adenosine kinase | 84.69% | 98.05% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.83% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.75% | 97.86% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.23% | 87.67% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.72% | 94.33% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.39% | 82.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.15% | 95.83% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.09% | 99.17% |
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 | 162933448 |
LOTUS | LTS0035524 |
wikiData | Q105278027 |