(1S,2S,5S,8R,9R,11S,13R,18R)-9,13,18-trihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | cf08d3a1-8582-4bdb-b69a-b0d177e8e249 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5S,8R,9R,11S,13R,18R)-9,13,18-trihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(C2CC(C34C(C25CCC1(OC5)O)CCC(C3O)C(=C)C4=O)O)C |
| SMILES (Isomeric) | CC1([C@H]2C[C@H]([C@]34[C@H]([C@]25CC[C@]1(OC5)O)CC[C@H]([C@H]3O)C(=C)C4=O)O)C |
| InChI | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-6-7-19(24,25-9-18)17(2,3)13(18)8-14(21)20(12,15(10)22)16(11)23/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14+,16+,18+,19+,20-/m0/s1 |
| InChI Key | FCIGPGKXILHDAK-FWLGIFJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,8R,9R,11S,13R,18R)-9,13,18-trihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/c52ea710-81de-11ee-94cb-fbe2408eaca6.jpg "2D Structure of (1S,2S,5S,8R,9R,11S,13R,18R)-9,13,18-trihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-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 | 96.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.28% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.31% | 85.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.64% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.12% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.45% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.56% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.31% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 coetsa |
| Isodon pleiophyllus |
| PubChem | 13876291 |
| LOTUS | LTS0215783 |
| wikiData | Q104993166 |