(1R,13S,14R,15S,18S,19R)-13-[(2S)-2-hydroxy-3-methylbutanoyl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.02,11.05,10.015,19]icosa-2(11),5,7,9-tetraen-3-one
| Internal ID | 2e92ab11-9471-4d7e-98c1-f5b49e2f5fd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,13S,14R,15S,18S,19R)-13-[(2S)-2-hydroxy-3-methylbutanoyl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.02,11.05,10.015,19]icosa-2(11),5,7,9-tetraen-3-one |
| SMILES (Canonical) | CC1CCC2C1C3C4=C(C5=C(C=CC=C5OC4=O)C)OC(C2C)(O3)C(=O)C(C(C)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H]1[C@@H]3C4=C(C5=C(C=CC=C5OC4=O)C)O[C@]([C@@H]2C)(O3)C(=O)[C@H](C(C)C)O |
| InChI | InChI=1S/C25H30O6/c1-11(2)20(26)23(27)25-14(5)15-10-9-13(4)17(15)21(30-25)19-22(31-25)18-12(3)7-6-8-16(18)29-24(19)28/h6-8,11,13-15,17,20-21,26H,9-10H2,1-5H3/t13-,14+,15+,17+,20-,21+,25-/m0/s1 |
| InChI Key | JOCNZPOABJFLMH-JXMRRGJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (1R,13S,14R,15S,18S,19R)-13-[(2S)-2-hydroxy-3-methylbutanoyl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.02,11.05,10.015,19]icosa-2(11),5,7,9-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5d15d280-8569-11ee-8b5e-3b8ea6e514fa.jpg "2D Structure of (1R,13S,14R,15S,18S,19R)-13-[(2S)-2-hydroxy-3-methylbutanoyl]-9,14,18-trimethyl-4,12,20-trioxapentacyclo[11.6.1.02,11.05,10.015,19]icosa-2(11),5,7,9-tetraen-3-one")
| 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 | 97.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.97% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.16% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.31% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.73% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.56% | 94.80% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.45% | 83.82% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.30% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.08% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.85% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.69% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.78% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.64% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.62% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.19% | 93.04% |
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.
| Aphyllocladus denticulatus |
| PubChem | 162959136 |
| LOTUS | LTS0103198 |
| wikiData | Q105132253 |