Methyl 3-acetyloxy-3-[9-acetyloxy-3-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
| Internal ID | 10bbf083-cae0-4386-a0a9-76c01e6c2056 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 3-acetyloxy-3-[9-acetyloxy-3-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H54O10/c1-19(2)24-16-28(44-20(3)36)34(9)25-12-11-23(22-15-27(38)35(41,43-18-22)31(5,6)40)32(25,7)14-13-26(34)33(24,8)29(45-21(4)37)17-30(39)42-10/h12,22-24,26-29,38,40-41H,1,11,13-18H2,2-10H3 |
| InChI Key | QBABZGKLNBXUTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O10 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of Methyl 3-acetyloxy-3-[9-acetyloxy-3-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/35192eb0-867b-11ee-b2d6-31953b10e677.jpg "2D Structure of Methyl 3-acetyloxy-3-[9-acetyloxy-3-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.12% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.98% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.86% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 90.35% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.30% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.91% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.67% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.49% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.41% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.95% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.64% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.83% | 94.97% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.76% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.15% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.02% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.00% | 97.33% |
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.
| Trichilia elegans |
| PubChem | 163051426 |
| LOTUS | LTS0065049 |
| wikiData | Q105217700 |