(18'-Hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl) acetate
| Internal ID | 4102e557-133a-4329-8627-9d4f5ce39c80 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl) acetate |
| SMILES (Canonical) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)O)OC(=O)C)C |
| InChI | InChI=1S/C32H48O6/c1-17-12-32(25-28(6,38-25)16-35-32)37-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(36-18(2)33)29(27,7)24(17)19/h17,19-25,34H,8-16H2,1-7H3 |
| InChI Key | ASEIXYLDNILDGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (18'-Hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f258c6f0-85ac-11ee-96aa-a9c60729e840.jpg "2D Structure of (18'-Hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.36% | 91.19% |
| CHEMBL204 | P00734 | Thrombin | 89.92% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.48% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.02% | 98.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.73% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.33% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.16% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.14% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.77% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.74% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.66% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
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 cimicifuga |
| Actaea yunnanensis |
| PubChem | 162889708 |
| LOTUS | LTS0107630 |
| wikiData | Q103817830 |