Cimicifugoside H-3
| Internal ID | 82456296-3a64-406d-8e22-4407098fd112 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,3R,6S,8R,12R,15R,16R,18S)-18-hydroxy-15-[(2R)-5-hydroxy-4-oxopentan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-en-14-one |
| SMILES (Canonical) | CC(CC(=O)CO)C1C(=O)CC2(C1(CC(C34C2=CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)CO)[C@H]1C(=O)C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C |
| InChI | InChI=1S/C32H48O9/c1-16(10-17(34)13-33)24-18(35)11-29(4)21-7-6-20-28(2,3)23(41-27-26(39)25(38)19(36)14-40-27)8-9-31(20)15-32(21,31)22(37)12-30(24,29)5/h7,16,19-20,22-27,33,36-39H,6,8-15H2,1-5H3/t16-,19-,20+,22+,23+,24+,25+,26-,27+,29+,30-,31-,32+/m1/s1 |
| InChI Key | QMZIBXOWLZVKEF-JCAQTXDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.80 |
| Cimicifugoside H 3 |
| Cimicifugoside H-3, (-)- |
| UNII-561Z0P7AEV |
| 561Z0P7AEV |
| 163046-74-0 |
| 9,19-Cyclochol-7-ene-16,23-dione, 11,24-dihydroxy-4,4,14-trimethyl-3-(beta-D-xylopyranosyloxy)-, (3beta,11beta)- |
| Q27261355 |
| 9,19-CYCLOCHOL-7-ENE-16,23-DIONE, 11,24-DIHYDROXY-4,4,14-TRIMETHYL-3-(.BETA.-D-XYLOPYRANOSYLOXY)-, (3.BETA.,11.BETA.)- |
| 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 | 98.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.20% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.19% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.66% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.42% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.16% | 90.00% |
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 simplex |
| PubChem | 15241164 |
| LOTUS | LTS0108265 |
| wikiData | Q27261355 |