[(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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 | e6a151d3-fb57-45c5-a7dc-6d623b13ffb7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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)C(CC4(O3)C(=C)C)C)O)O)CO |
| SMILES (Isomeric) | C[C@@H]1CCCCCCC[C@@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO |
| InChI | InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35+,36-,37-/m1/s1 |
| InChI Key | IAPHKDDUYAWCMB-UZNZHHMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H50O9 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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/cc3af5c0-863c-11ee-a495-03f0f66c9eb3.jpg "2D Structure of [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,23R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.05% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.44% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.54% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.17% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.05% | 83.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.56% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.11% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.96% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.71% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.19% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.23% | 89.44% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.92% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.84% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.37% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.21% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.81% | 91.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.43% | 94.23% |
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.
| Dirca occidentalis |
| Wikstroemia retusa |
| PubChem | 101625660 |
| LOTUS | LTS0171318 |
| wikiData | Q105210401 |