(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one
Internal ID | b0bea967-13d4-40e6-b007-36ced6381d2d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one |
SMILES (Canonical) | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)C |
InChI | InChI=1S/C34H52O8/c1-18-15-19(2)39-31(29(18)36)42-23-9-12-32(5)22(16-23)7-8-24-25(32)10-13-33(6)26(24)11-14-34(33,38)21(4)41-28-17-27(35)30(37)20(3)40-28/h7,15,19-21,23-28,30-31,35,37-38H,8-14,16-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27-,28+,30-,31+,32+,33+,34+/m1/s1 |
InChI Key | XIMAAGFAVBUHJZ-JWAVKVAVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H52O8 |
Molecular Weight | 588.80 g/mol |
Exact Mass | 588.36621861 g/mol |
Topological Polar Surface Area (TPSA) | 115.00 Ų |
XlogP | 4.10 |
There are no found synonyms. |
![2D Structure of (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one 2D Structure of (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2,4-dimethyl-2H-pyran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/5ce79360-858e-11ee-8b28-fb257a7eaebd.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 | 96.05% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.21% | 95.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.23% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.42% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.15% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.64% | 90.71% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.58% | 96.43% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.10% | 91.07% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.94% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.65% | 86.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.80% | 97.79% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.14% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.06% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.50% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.02% | 92.50% |
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.
Periploca sepium |
PubChem | 163047192 |
LOTUS | LTS0075138 |
wikiData | Q105328573 |