(2R,3S,4R,5S)-2-[[(1R,2R,3S,4R,7R,9S,12S,14R,17R,18R,19R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
| Internal ID | fcb82faf-c23a-4aa4-adc0-8a094a2ba295 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (2R,3S,4R,5S)-2-[[(1R,2R,3S,4R,7R,9S,12S,14R,17R,18R,19R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(=C)C |
| SMILES (Isomeric) | C[C@@H]1CC2[C@H](O[C@@]3([C@H]1[C@]4(CC[C@]56C[C@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)C)O2)C(=C)C |
| InChI | InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19+,20?,21+,22+,23+,24-,25+,26-,27-,28-,29-,31-,32-,33+,34-,35-/m1/s1 |
| InChI Key | CVBALRXHSITZGC-IWJVSVKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5S)-2-[[(1R,2R,3S,4R,7R,9S,12S,14R,17R,18R,19R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2c5dfa60-8580-11ee-937b-7f3f7247fa4b.jpg "2D Structure of (2R,3S,4R,5S)-2-[[(1R,2R,3S,4R,7R,9S,12S,14R,17R,18R,19R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]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 | 98.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.58% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.50% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.66% | 95.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.54% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.76% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.91% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.77% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.21% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.14% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.87% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.87% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.68% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.94% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.01% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.11% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.52% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.42% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.53% | 95.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.43% | 89.34% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.22% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.36% | 91.24% |
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 cimicifuga |
| PubChem | 163186278 |
| LOTUS | LTS0027849 |
| wikiData | Q104970634 |