(3R,5S,6S,7R,9R,10R,13R,16R,17R)-16-[(2R,3R,4R,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3-hydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
| Internal ID | 6b38ea4b-518f-4f77-8e3a-73eec0a0f30b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3R,5S,6S,7R,9R,10R,13R,16R,17R)-16-[(2R,3R,4R,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3-hydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol |
| SMILES (Canonical) | CCC(CCC(C)C1C(CC2=C3C(CCC12C)C4(CCC(CC4C(C3O)O)O)C)OC5C(C(C(O5)C(COC)O)OC6C(C(C(O6)C(COC)O)O)O)O)C(C)C |
| SMILES (Isomeric) | CCC(CC[C@@H](C)[C@H]1[C@@H](CC2=C3[C@H](CC[C@]12C)[C@]4(CC[C@H](C[C@@H]4[C@@H]([C@@H]3O)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)[C@H](COC)O)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@H](COC)O)O)O)O)C(C)C |
| InChI | InChI=1S/C43H74O14/c1-9-22(20(2)3)11-10-21(4)31-29(17-25-30-24(13-15-43(25,31)6)42(5)14-12-23(44)16-26(42)32(47)33(30)48)54-41-36(51)39(38(56-41)28(46)19-53-8)57-40-35(50)34(49)37(55-40)27(45)18-52-7/h20-24,26-29,31-41,44-51H,9-19H2,1-8H3/t21-,22?,23-,24+,26-,27+,28+,29-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40+,41-,42-,43+/m1/s1 |
| InChI Key | QQJQWKXILNHTPD-YHTDQUDTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H74O14 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3R,5S,6S,7R,9R,10R,13R,16R,17R)-16-[(2R,3R,4R,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3-hydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bdaccbc0-8772-11ee-9a71-ffd599efc636.jpg "2D Structure of (3R,5S,6S,7R,9R,10R,13R,16R,17R)-16-[(2R,3R,4R,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-3-hydroxy-5-[(1S)-1-hydroxy-2-methoxyethyl]oxolan-2-yl]oxy-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol")
| 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 | 98.10% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.50% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.55% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.18% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.91% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.35% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.56% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.34% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.37% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.12% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.69% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.76% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.51% | 93.18% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.98% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.03% | 89.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.17% | 92.88% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.79% | 82.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.63% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.15% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.13% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.57% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.04% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 46886869 |
| LOTUS | LTS0137329 |
| wikiData | Q105225866 |