[(1S,2R,4S,6S,9R,13S,16S,17R)-17-formyl-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-2-yl] acetate
| Internal ID | bb3b089a-06a5-47af-b264-74579d3c8835 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,4S,6S,9R,13S,16S,17R)-17-formyl-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CC3C4C1(C2)C(=O)OC5C4(C(C(=O)O3)C(CC5)(C)C)C=O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@H]3[C@@H]4[C@]1(C2)C(=O)O[C@@H]5[C@@]4([C@H](C(=O)O3)C(CC5)(C)C)C=O |
| InChI | InChI=1S/C22H26O7/c1-10-12-7-13-15-21(8-12,17(10)27-11(2)24)19(26)29-14-5-6-20(3,4)16(18(25)28-13)22(14,15)9-23/h9,12-17H,1,5-8H2,2-4H3/t12-,13+,14+,15-,16-,17-,21+,22+/m1/s1 |
| InChI Key | DABPOQZSGVNAAS-DBEUBNQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,6S,9R,13S,16S,17R)-17-formyl-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ab651600-84f2-11ee-8141-21c86d2e50b1.jpg "2D Structure of [(1S,2R,4S,6S,9R,13S,16S,17R)-17-formyl-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-2-yl] acetate")
| 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 | 93.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.83% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.77% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.10% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.92% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.13% | 96.61% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.98% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.29% | 94.75% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.67% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
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.
| Isodon henryi |
| Isodon japonicus |
| PubChem | 14287142 |
| LOTUS | LTS0212302 |
| wikiData | Q104973389 |