[(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate
| Internal ID | 03ed10b6-386c-4fe5-85aa-74b8dc50eec6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,29-,30+,33-,34+,35+,36-,37-/m0/s1 |
| InChI Key | CXMFZKKIWJFZLS-KURDPTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O11 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7e664040-86b7-11ee-9445-1735f50a0b80.jpg "2D Structure of [(1S,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate")
| 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 | 96.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.87% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.48% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.43% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.13% | 95.71% |
| CHEMBL204 | P00734 | Thrombin | 88.51% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.14% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.89% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.74% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.22% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.17% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.36% | 95.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.03% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.99% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.77% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.15% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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 racemosa |
| PubChem | 11082944 |
| LOTUS | LTS0060365 |
| wikiData | Q104971917 |