(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | bb6745cc-00d9-4f9f-9c2c-19f94d0e1933 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3OC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| InChI | InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1 |
| InChI Key | LRSZCABOCNICES-PFICTPMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H68O14 |
| Molecular Weight | 785.00 g/mol |
| Exact Mass | 784.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/da3804d0-26d4-11ee-a326-c7a0e02db363.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.16% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.66% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.08% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.29% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.88% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.34% | 95.93% |
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.
| Bupleurum chinense |
| Bupleurum falcatum |
| Bupleurum scorzonerifolium |
| PubChem | 6324860 |
| NPASS | NPC116997 |
| LOTUS | LTS0175115 |
| wikiData | Q105156306 |