(1S,2S,3R,5S,7R,8S,11S,14R,15S,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
| Internal ID | ab6e21ee-0412-42c8-a500-e16e76f7d6aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,3R,5S,7R,8S,11S,14R,15S,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one |
| SMILES (Canonical) | CC12CCC3C4(C1C(OC4)OC2O)C5C(CC6CC5(C(C6=C)O)C(=O)O3)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC4)O[C@@H]2O)[C@@H]5[C@@H](C[C@@H]6C[C@]5([C@@H](C6=C)O)C(=O)O3)O |
| InChI | InChI=1S/C20H26O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-16,21-23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,14-,15+,16+,18-,19+,20+/m1/s1 |
| InChI Key | LFLODSREXVMKOC-BDXLQCIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,5S,7R,8S,11S,14R,15S,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/0cc85040-858a-11ee-87f9-93496d36b643.jpg "2D Structure of (1S,2S,3R,5S,7R,8S,11S,14R,15S,17S,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.27% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.25% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.91% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.63% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.52% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.62% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.51% | 85.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.38% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.25% | 97.05% |
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 sculponeatus |
| PubChem | 44557785 |
| LOTUS | LTS0209199 |
| wikiData | Q105151069 |