[(1R,2S,3S,5S,9S,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | e6a20e10-5cfd-4425-976c-e86eeea4c03c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,3S,5S,9S,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@H]([C@@]23[C@@H]1[C@@H]([C@](C45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C22H30O9/c1-9-11-6-12(24)14-20-8-31-22(29,21(14,16(9)26)17(11)27)18(28)15(20)19(3,5-4-13(20)25)7-30-10(2)23/h11-15,17-18,24-25,27-29H,1,4-8H2,2-3H3/t11-,12-,13+,14-,15+,17+,18-,19-,20+,21?,22+/m0/s1 |
| InChI Key | KAJBZGXKODDWJH-QBTLRZECSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5S,9S,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fa534a60-851d-11ee-930d-19861330309f.jpg "2D Structure of [(1R,2S,3S,5S,9S,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate")
| 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 | 97.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.61% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.97% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.68% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.91% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.20% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.30% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.88% | 97.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.73% | 82.69% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.23% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.26% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.92% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.22% | 86.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.24% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
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 xerophilus |
| PubChem | 163194165 |
| LOTUS | LTS0072255 |
| wikiData | Q105137846 |