[(1S,1'R,4R,4'R,5'R,10'S,12'S,13'S,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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 | fe474215-45a5-49ce-bc94-c7984c58b2d4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,1'R,4R,4'R,5'R,10'S,12'S,13'S,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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)(C(O2)O)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C |
| SMILES (Isomeric) | CC1C[C@@]2(C3[C@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5(C(C[C@@]67C[C@@]68CCC(C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9C(C(C(CO9)O)O)O)OC(=O)C)C |
| InChI | InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17?,19?,20-,21-,22-,23?,24?,25-,26?,27?,28-,29?,30?,32-,33+,34-,35+,36-,37+/m0/s1 |
| InChI Key | NEWMWGLPJQHSSQ-QVRZFNCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O11 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.38226260 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,1'R,4R,4'R,5'R,10'S,12'S,13'S,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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/f81ff280-84a9-11ee-91a5-a7320251e377.jpg "2D Structure of [(1S,1'R,4R,4'R,5'R,10'S,12'S,13'S,16'R,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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 | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 93.54% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.24% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.97% | 91.19% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 89.63% | 83.65% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.58% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.45% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.23% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.51% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.27% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.10% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.62% | 91.07% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.19% | 98.99% |
| CHEMBL5028 | O14672 | ADAM10 | 83.04% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.74% | 96.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.23% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.74% | 97.31% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.34% | 94.78% |
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 racemosa |
| Actaea simplex |
| PubChem | 137705962 |
| LOTUS | LTS0112864 |
| wikiData | Q104252331 |