(1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
| Internal ID | dd93ce37-091b-4a46-8f39-3964e72653da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one |
| SMILES (Canonical) | CC1CC2C(CC34C1CCC3(O4)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@H](C[C@]34[C@H]1CC[C@]3(O4)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12-,14+,15-/m0/s1 |
| InChI Key | AIHKZOVNPAYCEL-KYHCNFOCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 2.40 |
| DTXSID201110377 |
| BDBM50433454 |
| (1aR,3aS,4S,5aS,8aR,9aS)-Octahydro-1a,4-dimethyl-8-methylene-3H-oxireno[3,3a]azuleno[6,5-b]furan-7(8H)-one |
| 68776-54-5 |
![2D Structure of (1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a9f8be70-8655-11ee-8202-c7924250838d.jpg "2D Structure of (1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.98% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.43% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.24% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.11% | 94.80% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 83.66% | 97.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.64% | 95.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.61% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.26% | 92.94% |
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.
| Carpesium macrocephalum |
| Dittrichia graveolens |
| Inula anatolica |
| Inula helenium |
| PubChem | 14313754 |
| LOTUS | LTS0137752 |
| wikiData | Q104912788 |