[(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Internal ID | 33255f6a-7f66-49b6-820c-3553b93945d4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | [(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC(C2C13COC(C2O)(C45C3C(CC(C4)C(C5=O)COC)O)O)(C)C |
SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@@H]2[C@]13CO[C@]([C@H]2O)([C@]45[C@@H]3[C@H](C[C@H](C4)[C@H](C5=O)COC)O)O)(C)C |
InChI | InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16-,17-,19+,21-,22+,23-/m1/s1 |
InChI Key | ROMQEKCQDQVNAP-XHCQDWRDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H34O8 |
Molecular Weight | 438.50 g/mol |
Exact Mass | 438.22536804 g/mol |
Topological Polar Surface Area (TPSA) | 123.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
![2D Structure of [(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate 2D Structure of [(1R,2R,3S,5S,6S,8S,9S,10S,11R,15S)-3,9,10-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f6cbfe50-86ea-11ee-95e9-dd0111a070b5.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.69% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.74% | 97.28% |
CHEMBL1871 | P10275 | Androgen Receptor | 89.45% | 96.43% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.18% | 91.07% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.88% | 91.19% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.06% | 82.69% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.94% | 96.95% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.31% | 96.77% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.00% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.81% | 97.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.31% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.28% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.22% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.28% | 92.62% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.66% | 92.94% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.24% | 94.75% |
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 parvifolius |
PubChem | 162901375 |
LOTUS | LTS0080516 |
wikiData | Q105242326 |