Shengmanol xyloside
| Internal ID | c25e3ef5-7bed-4a14-908b-38c7b7d815cb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(4R,5R,6R,8R,10S,11R,12S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8C(O8)(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@]2([C@H]1[C@]3(CCC45C[C@@]46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H]8C(O8)(C)C |
| InChI | InChI=1S/C35H56O9/c1-17-14-19(26-30(4,5)44-26)43-35(40)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20?,21?,22?,23+,24-,25-,26+,27+,28-,31-,32-,33-,34?,35+/m1/s1 |
| InChI Key | LGGFVHNZRRSQFJ-GNMSJCMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O9 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.70 |
| Shengmanol xyloside |
| DTXSID901002981 |
| beta-D-Xylopyranoside, (3beta,15alpha,16beta,23R,24S)-16,23:24,25-diepoxy-15,16-dihydroxy-9,19-cyclolanostan-3-yl |
| 10-(3,3-Dimethyloxiran-2-yl)-11a,12-dihydroxy-1,1,7a,8,12a-pentamethyloctadecahydro-5H-cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-2-yl pentopyranoside |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.21% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.89% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.22% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.20% | 92.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.72% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.61% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.55% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.01% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.89% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.58% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.88% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.74% | 95.93% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.93% | 97.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.44% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.75% | 98.99% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.70% | 96.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.20% | 96.95% |
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.
| Actaea dahurica |
| PubChem | 158275 |
| LOTUS | LTS0231299 |
| wikiData | Q82997352 |