[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5S)-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 | c112609d-337e-410b-93a2-9a39cc026853 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5S)-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)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)OC(=O)C)C |
| InChI | InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 |
| InChI Key | GCMGJWLOGKSUGX-IDOHFMRTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O10 |
| Molecular Weight | 660.80 g/mol |
| Exact Mass | 660.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5S)-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/f62d9070-85d6-11ee-9958-bb2b407ffe6e.jpg "2D Structure of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5S)-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 | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.53% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 92.12% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.17% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.89% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.07% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.80% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.79% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.59% | 96.77% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 85.94% | 83.65% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.39% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.93% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.78% | 91.07% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.74% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.37% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.30% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 83.87% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.57% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.28% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.02% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.88% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.53% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.52% | 95.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.30% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.29% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.24% | 97.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.80% | 92.88% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.53% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.09% | 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 | 162899304 |
| LOTUS | LTS0071136 |
| wikiData | Q105006350 |