(1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione
| Internal ID | f1e68e70-2866-4338-b641-bb51aa2a8b25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione |
| SMILES (Canonical) | CC1=CC23C=C(C(=O)C4(O2)C(CCC45C3C(C1)OC5=O)C(=C)C)C |
| SMILES (Isomeric) | CC1=C[C@@]23C=C(C(=O)[C@]4(O2)[C@H](CC[C@@]45[C@@H]3[C@@H](C1)OC5=O)C(=C)C)C |
| InChI | InChI=1S/C20H22O4/c1-10(2)13-5-6-19-15-14(23-17(19)22)7-11(3)8-18(15)9-12(4)16(21)20(13,19)24-18/h8-9,13-15H,1,5-7H2,2-4H3/t13-,14-,15-,18+,19+,20-/m1/s1 |
| InChI Key | HCZKOYIAXQIACP-TYWUSVEKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O4 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/83ca5390-860b-11ee-918e-a3df1d05224b.jpg "2D Structure of (1S,5S,6R,9R,12R,16R)-3,14-dimethyl-6-prop-1-en-2-yl-11,17-dioxapentacyclo[7.6.1.11,5.05,9.012,16]heptadeca-2,14-diene-4,10-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.94% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.99% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.97% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.49% | 93.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.22% | 94.80% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.64% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
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.
| There are no matching plants. |
| PubChem | 163024152 |
| LOTUS | LTS0124461 |
| wikiData | Q105026213 |