1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Internal ID | 97dbc03c-f4f1-422d-a45d-7e903f4e0246 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC=C6C(=O)C)C)C)CO)O)O)O |
InChI | InChI=1S/C33H50O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,7,16,18-19,21-31,34,36-40H,6,8-14H2,1-4H3/t16-,18-,19-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+/m0/s1 |
InChI Key | FJKKWBCBTYEUBC-WTZOPFFZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H50O11 |
Molecular Weight | 622.70 g/mol |
Exact Mass | 622.33531241 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
![2D Structure of 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 2D Structure of 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ea17a460-8644-11ee-91be-d38c3ef636de.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 | 98.57% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.09% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.19% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.73% | 95.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.79% | 89.05% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.92% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.80% | 94.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.93% | 97.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.54% | 92.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.81% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.46% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
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.
Dioscorea spongiosa |
PubChem | 11814182 |
LOTUS | LTS0195113 |
wikiData | Q104996105 |