2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]oxane-3,4,5-triol
| Internal ID | 64975bbd-352e-45c7-b8ef-e186776b12bc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 2-[(21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)OC8(C1OC(C8O)(C)C)O |
| SMILES (Isomeric) | CC1C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)OC8(C1OC(C8O)(C)C)O |
| InChI | InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3 |
| InChI Key | RQTXEZTYXQREQG-UHFFFAOYSA-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) | 138.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4484f7a0-854c-11ee-9a8f-ffd0b69754b4.jpg "2D Structure of 2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.84% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.56% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.01% | 83.57% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.52% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.41% | 92.94% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.66% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.34% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.04% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.45% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.21% | 94.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.86% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 83.79% | 96.01% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.64% | 97.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.59% | 98.99% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.14% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.99% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.96% | 82.69% |
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 |
| Actaea japonica |
| PubChem | 73088411 |
| LOTUS | LTS0263324 |
| wikiData | Q105243604 |