3-[(E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diynyl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromene-2,4-dione
| Internal ID | a6a38c18-652d-42d5-89a6-4708a5f67356 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diynyl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromene-2,4-dione |
| SMILES (Canonical) | CCCCCCCC=CC(C#CC#CC(=O)CCC1(C(=O)C2=CC=CC=C2OC1=O)CC=C(C)CCC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CCCCCCC/C=C/C(C#CC#CC(=O)CCC1(C(=O)C2=CC=CC=C2OC1=O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O |
| InChI | InChI=1S/C41H52O5/c1-6-7-8-9-10-11-12-23-35(42)24-13-14-25-36(43)29-31-41(39(44)37-26-15-16-27-38(37)46-40(41)45)30-28-34(5)22-18-21-33(4)20-17-19-32(2)3/h12,15-16,19,21,23,26-28,35,42H,6-11,17-18,20,22,29-31H2,1-5H3/b23-12+,33-21+,34-28+ |
| InChI Key | FHXGYSZZHJPFIV-LABIBOHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H52O5 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 11.30 |
| There are no found synonyms. |
![2D Structure of 3-[(E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diynyl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromene-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c2d1c7c0-84f9-11ee-a4e4-999d3e78a24a.jpg "2D Structure of 3-[(E)-8-hydroxy-3-oxoheptadec-9-en-4,6-diynyl]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromene-2,4-dione")
| 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 | 99.66% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.59% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.04% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.21% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.20% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.02% | 85.94% |
| CHEMBL240 | Q12809 | HERG | 93.98% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.71% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.67% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.04% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.34% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.46% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.55% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.21% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.97% | 82.69% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 80.44% | 90.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.26% | 94.08% |
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.
| Ferula communis |
| PubChem | 102154103 |
| LOTUS | LTS0091743 |
| wikiData | Q104995496 |