(1R,2S,5R,8S,9S,10S,11S,13R)-9,10,13-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | a67161fc-22a2-4f07-b005-8e7d7d567165 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,5R,8S,9S,10S,11S,13R)-9,10,13-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1([C@@H](CC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C |
| InChI | InChI=1S/C20H28O5/c1-10-11-4-5-12-18-7-6-13(21)17(2,3)14(18)16(23)20(24,25-9-18)19(12,8-11)15(10)22/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,16+,18-,19+,20-/m1/s1 |
| InChI Key | ZPYMPTHHUSSQFA-ADBMOUBXSA-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 | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,8S,9S,10S,11S,13R)-9,10,13-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/00967910-847c-11ee-a409-47fbdd1ecfa5.jpg "2D Structure of (1R,2S,5R,8S,9S,10S,11S,13R)-9,10,13-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.41% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.86% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.45% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.13% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.32% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.20% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.14% | 95.38% |
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 phyllostachys |
| PubChem | 102408097 |
| LOTUS | LTS0069245 |
| wikiData | Q105381328 |