[3,10,11-Trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
| Internal ID | 113476ae-8ee9-43d5-932f-8b3c740a06c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate |
| SMILES (Canonical) | CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)CC(C4(O3)C(=C)C)O)O)O)CO |
| SMILES (Isomeric) | CC1CCCCCCCC23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)CC(C4(O3)C(=C)C)O)O)O)CO |
| InChI | InChI=1S/C36H48O10/c1-19(2)36-23(38)17-32-25-28-33(18-37,43-28)31(40)35(41)26(32)24(21(4)27(35)42-30(39)22-14-10-8-11-15-22)20(3)13-9-6-5-7-12-16-34(45-32,46-36)44-29(25)36/h8,10-11,14-15,20-21,23-29,31,37-38,40-41H,1,5-7,9,12-13,16-18H2,2-4H3 |
| InChI Key | IYWZOYLNAGNLSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H48O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [3,10,11-Trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c8745fc0-86ad-11ee-bf83-07530112fee7.jpg "2D Structure of [3,10,11-Trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.14% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.97% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.96% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.75% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.71% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.90% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.61% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.56% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.64% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.58% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.38% | 89.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.78% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.17% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.38% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.12% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 99.23% |
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.
| Pimelea linifolia |
| PubChem | 162943830 |
| LOTUS | LTS0194919 |
| wikiData | Q105123030 |