[(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
Internal ID | e384b7f9-349a-4c10-819b-bb821e9bd43e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | [(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C45COC3(C(C4C(CCC5O)(C)C)O)O)C(=O)C2COC |
SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2CC3([C@H]1[C@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)C(=O)[C@@H]2COC |
InChI | InChI=1S/C23H34O8/c1-11(24)31-14-7-12-8-22(18(26)13(12)9-29-4)16(14)21-10-30-23(22,28)19(27)17(21)20(2,3)6-5-15(21)25/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16-,17-,19+,21-,22?,23-/m1/s1 |
InChI Key | HSPWQVFLXJMEHX-FBAGDANVSA-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 [(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate 2D Structure of [(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/430d5510-867b-11ee-8970-bf5ba8a06e58.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.54% | 97.28% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.15% | 96.95% |
CHEMBL1871 | P10275 | Androgen Receptor | 87.97% | 96.43% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.71% | 94.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.56% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.27% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.24% | 91.07% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.12% | 94.23% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.82% | 96.77% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.41% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.11% | 86.33% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.87% | 91.24% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.40% | 94.75% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.59% | 96.38% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.37% | 97.21% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.78% | 94.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.44% | 82.69% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.43% | 93.04% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.16% | 95.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.03% | 95.71% |
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 | 163185282 |
LOTUS | LTS0190888 |
wikiData | Q105033199 |