(1R,2R,3S,5R,8R,11R,14S,17R,20S)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
| Internal ID | 23573c3f-f280-41fd-ac2d-737d40ed8834 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,3S,5R,8R,11R,14S,17R,20S)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| SMILES (Canonical) | CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(=O)C6=C)C(=O)O3)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H]3[C@@]4([C@H]1[C@H](OC2)OC4)[C@H]5[C@H](C[C@H]6C[C@@]5(C(=O)C6=C)C(=O)O3)O |
| InChI | InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m0/s1 |
| InChI Key | VITOUEAQSWAQLD-OOLTXMOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,5R,8R,11R,14S,17R,20S)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b8c5ab40-8608-11ee-a439-df4c33aaee6b.jpg "2D Structure of (1R,2R,3S,5R,8R,11R,14S,17R,20S)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.58% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.36% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.67% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.45% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.89% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.14% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.99% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.41% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.75% | 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 rubescens |
| Isodon sculponeatus |
| PubChem | 133562823 |
| LOTUS | LTS0128760 |
| wikiData | Q104400526 |