[7-hydroxy-17-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
| Internal ID | cc7d03e9-76e3-465c-be4e-437a0cd845b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [7-hydroxy-17-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CCC2(C3CCC4(C(CC=C4C3(C(CC2C1(C)C)O)C)C5CC(OC5OC)C(C(C)(CO)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)OC1CCC2(C3CCC4(C(CC=C4C3(C(CC2C1(C)C)O)C)C5CC(OC5OC)C(C(C)(CO)O)O)C)C)C |
| InChI | InChI=1S/C36H58O8/c1-20(2)16-29(39)44-28-13-15-34(6)25-12-14-33(5)22(21-17-23(43-31(21)42-9)30(40)35(7,41)19-37)10-11-24(33)36(25,8)27(38)18-26(34)32(28,3)4/h11,16,21-23,25-28,30-31,37-38,40-41H,10,12-15,17-19H2,1-9H3 |
| InChI Key | TXZJJNHNQOUAAI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O8 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-17-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a182be80-869f-11ee-b1e6-fda5ef1d85fc.jpg "2D Structure of [7-hydroxy-17-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate")
| 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 | 98.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.98% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.84% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.78% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.41% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.52% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.76% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 87.99% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.93% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.36% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.71% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.21% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.42% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.13% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.30% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.28% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.67% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 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.
| Toona sinensis |
| PubChem | 72992738 |
| LOTUS | LTS0210813 |
| wikiData | Q105267186 |