(1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone
| Internal ID | 020b0fe4-a396-4f9e-b4be-4eb33a2eb747 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone |
| SMILES (Canonical) | CC(=CCC1CC2(C(=O)C(C(=O)C34C1(CCC3C(C5=CC=CC=C5C4=O)(C)C)C)(OC2=O)CC=C(C)C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@H]1C[C@@]2(C(=O)[C@](C(=O)[C@@]34[C@@]1(CC[C@@H]3C(C5=CC=CC=C5C4=O)(C)C)C)(OC2=O)CC=C(C)C)CC=C(C)C)C |
| InChI | InChI=1S/C38H48O5/c1-23(2)14-15-26-22-36(20-16-24(3)4)31(40)37(43-33(36)42,21-17-25(5)6)32(41)38-29(18-19-35(26,38)9)34(7,8)28-13-11-10-12-27(28)30(38)39/h10-14,16-17,26,29H,15,18-22H2,1-9H3/t26-,29+,35+,36+,37+,38+/m0/s1 |
| InChI Key | FPHBKYRPWQOBBF-PPXCZVBLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H48O5 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 10.00 |
| There are no found synonyms. |
![2D Structure of (1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/d50ad650-85a6-11ee-88ff-5318b7a1f202.jpg "2D Structure of (1S,3R,12R,15R,16S,18R)-11,11,15-trimethyl-1,16,18-tris(3-methylbut-2-enyl)-20-oxapentacyclo[16.2.1.03,12.03,15.05,10]henicosa-5,7,9-triene-2,4,19,21-tetrone")
| 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 | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.79% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.35% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.51% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.46% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.03% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.00% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.76% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.96% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.18% | 91.49% |
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.
| Glycosmis chlorosperma |
| Hypericum henryi |
| PubChem | 102129929 |
| LOTUS | LTS0165179 |
| wikiData | Q104995308 |