(1S,13S,14R,15S,18S,19R)-9,14,18-trimethyl-13-(3-methylbutanoyl)-4,12,20-trioxapentacyclo[11.6.1.02,11.05,10.015,19]icosa-2(11),5,7,9-tetraen-3-one
| Internal ID | 40d24fa9-5e5d-4629-8adf-f4830c2b27c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,13S,14R,15S,18S,19R)-9,14,18-trimethyl-13-(3-methylbutanoyl)-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)CC(C)C |
| 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)CC(C)C |
| InChI | InChI=1S/C25H30O5/c1-12(2)11-18(26)25-15(5)16-10-9-14(4)19(16)22(29-25)21-23(30-25)20-13(3)7-6-8-17(20)28-24(21)27/h6-8,12,14-16,19,22H,9-11H2,1-5H3/t14-,15+,16+,19+,22-,25-/m0/s1 |
| InChI Key | OIVSDRARUTXWJF-UBWSPPLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,13S,14R,15S,18S,19R)-9,14,18-trimethyl-13-(3-methylbutanoyl)-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/aeed70f0-850e-11ee-9a3c-5789e21b21fd.jpg "2D Structure of (1S,13S,14R,15S,18S,19R)-9,14,18-trimethyl-13-(3-methylbutanoyl)-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.04% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.66% | 90.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.85% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.08% | 96.47% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.23% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.24% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.13% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.92% | 93.18% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.56% | 96.77% |
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 | 162933596 |
| LOTUS | LTS0184597 |
| wikiData | Q105192883 |