(1S,2S,3S,5S,6R,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | 0e21b922-4cda-46bc-a405-d28a30df5cb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,3S,5S,6R,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(C5=O)(CO)O)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)[C@](C5=O)(CO)O)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C20H30O8/c1-16(2)4-3-11(23)17-8-28-20(27,14(24)13(16)17)18-6-9(5-10(22)12(17)18)19(26,7-21)15(18)25/h9-14,21-24,26-27H,3-8H2,1-2H3/t9-,10+,11+,12+,13-,14+,17+,18+,19+,20-/m1/s1 |
| InChI Key | IXEFTAHEROTSKB-PWUISGSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,5S,6R,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6-(hydroxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2e20d560-8626-11ee-b01b-e1e343d2e3c4.jpg "2D Structure of (1S,2S,3S,5S,6R,8S,9S,10S,11R,15S)-3,6,9,10,15-pentahydroxy-6-(hydroxymethyl)-12,12-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.10% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.07% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.89% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.54% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.91% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.63% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.60% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.04% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.35% | 82.69% |
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 |
| PubChem | 162946451 |
| LOTUS | LTS0138706 |
| wikiData | Q105122088 |