3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Internal ID | 5d3724f6-46ef-4c6f-901e-ba6c65411d13 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | 3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C6CCC7(C(C(C(C7(C6C(CC5C4)O)O)O)O)C8=CC(=O)OC8)C)C)C)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H]([C@@H]([C@H]([C@@]7([C@@H]6[C@H](C[C@H]5C4)O)O)O)O)C8=CC(=O)OC8)C)C)C)O)O)O |
InChI | InChI=1S/C40H62O18/c1-15-28(44)31(47)33(49)37(55-15)57-23-14-53-36(32(48)29(23)45)58-34-16(2)54-25(12-22(34)42)56-19-5-7-38(3)18(10-19)11-21(41)27-20(38)6-8-39(4)26(17-9-24(43)52-13-17)30(46)35(50)40(27,39)51/h9,15-16,18-23,25-37,41-42,44-51H,5-8,10-14H2,1-4H3/t15-,16+,18+,19-,20-,21-,22-,23+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+/m0/s1 |
InChI Key | QZIQGKGBJXWEFK-RUJGMPRBSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C40H62O18 |
Molecular Weight | 830.90 g/mol |
Exact Mass | 830.39361512 g/mol |
Topological Polar Surface Area (TPSA) | 284.00 Ų |
XlogP | -2.70 |
There are no found synonyms. |
![2D Structure of 3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 2D Structure of 3-[(3S,5S,7S,8S,9S,10S,13R,14S,15R,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-7,14,15,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/53655df0-864c-11ee-8cac-bb6000aef06f.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 | 97.78% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.89% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.67% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.86% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.99% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.72% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.50% | 96.43% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.48% | 85.14% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.38% | 92.94% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.79% | 97.36% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.52% | 93.10% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.76% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.59% | 91.83% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.42% | 96.00% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.40% | 91.38% |
CHEMBL5028 | O14672 | ADAM10 | 80.11% | 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.
Ornithogalum nutans |
PubChem | 163041933 |
LOTUS | LTS0221480 |
wikiData | Q105232083 |