[(1R,2S,8S,9R,10S,11R,12R)-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | afa8db98-fce5-41b2-95cf-262560072a25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,8S,9R,10S,11R,12R)-9,10-dihydroxy-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(CCCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)C |
| InChI | InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14?,15-,16+,18-,19-,20+,21-,22-/m0/s1 |
| InChI Key | HSMCZGYOVWATPU-FSKRNUERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| Q27138712 |
![2D Structure of [(1R,2S,8S,9R,10S,11R,12R)-9,10-dihydroxy-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/2023/11/07da5a40-86eb-11ee-9db1-d7ec6f17da39.jpg "2D Structure of [(1R,2S,8S,9R,10S,11R,12R)-9,10-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.20% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.18% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.64% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.51% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.48% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.40% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.12% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.50% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.52% | 97.28% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.41% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.38% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.42% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 japonicus |
| PubChem | 139031632 |
| LOTUS | LTS0211164 |
| wikiData | Q27138712 |