(S)-2-((3S,8R,9S,10R,13S,14S,16S,17S)-16-(((2S,3R,4S,5S)-3,5-Dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptan-3-one
Internal ID | 39419faa-d619-4699-907c-9bf69ab2a3b9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S)-2-[(3S,8R,9S,10R,13S,14S,16S,17S)-16-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-one |
SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)O)O)O |
SMILES (Isomeric) | C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O |
InChI | InChI=1S/C37H60O12/c1-18(2)6-9-25(39)19(3)37(45)28(48-34-31(44)32(27(41)17-47-34)49-33-30(43)29(42)26(40)16-46-33)15-24-22-8-7-20-14-21(38)10-12-35(20,4)23(22)11-13-36(24,37)5/h7,18-19,21-24,26-34,38,40-45H,6,8-17H2,1-5H3/t19-,21+,22-,23+,24+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-/m1/s1 |
InChI Key | NBDNCFSGTFOYKR-GDHSCZBXSA-N |
Popularity | 2 references in papers |
Molecular Formula | C37H60O12 |
Molecular Weight | 696.90 g/mol |
Exact Mass | 696.40847734 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | 1.60 |
CHEMBL509794 |
DTXSID601117432 |
(3beta,16beta)-3,17-Dihydroxy-16-[(3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one |
145075-83-8 |
![2D Structure of (S)-2-((3S,8R,9S,10R,13S,14S,16S,17S)-16-(((2S,3R,4S,5S)-3,5-Dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptan-3-one 2D Structure of (S)-2-((3S,8R,9S,10R,13S,14S,16S,17S)-16-(((2S,3R,4S,5S)-3,5-Dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fdad1f40-8616-11ee-8973-297c0e418e0d.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.54% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.02% | 95.93% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.09% | 90.71% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.20% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.87% | 93.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.49% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.32% | 95.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.54% | 95.56% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.58% | 82.69% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.48% | 89.05% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.70% | 99.17% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.53% | 92.88% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.21% | 91.24% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.23% | 95.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.07% | 92.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 80.44% | 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 saundersiae |
PubChem | 44584790 |
LOTUS | LTS0186859 |
wikiData | Q105176709 |