[3-Hydroxy-15-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
| Internal ID | 1f18ca00-13ef-4978-9224-acdbf0de2e31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-hydroxy-15-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(C(OC6)C(C)(C)O)O)C)C |
| SMILES (Isomeric) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(C(OC6)C(C)(C)O)O)C)C |
| InChI | InChI=1S/C35H56O6/c1-20(2)15-28(38)41-27-11-12-32(7)24-10-13-34-19-35(34,33(24,8)26(37)17-25(32)30(27,3)4)14-9-22(34)21-16-23(36)29(40-18-21)31(5,6)39/h15,21-27,29,36-37,39H,9-14,16-19H2,1-8H3 |
| InChI Key | YCCFXBWQIJILPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O6 |
| Molecular Weight | 572.80 g/mol |
| Exact Mass | 572.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of [3-Hydroxy-15-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d4d3d00-86cd-11ee-ad5d-bb403ff43d35.jpg "2D Structure of [3-Hydroxy-15-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.43% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.64% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.08% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.34% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.81% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.71% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.84% | 97.21% |
| CHEMBL204 | P00734 | Thrombin | 86.04% | 96.01% |
| CHEMBL5028 | O14672 | ADAM10 | 85.33% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.88% | 92.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.18% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.58% | 97.28% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.93% | 98.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.85% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.77% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.30% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.07% | 82.69% |
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 | 73068392 |
| LOTUS | LTS0086956 |
| wikiData | Q105346196 |