[(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-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 | f6cb3970-963d-4a68-bfec-1ce2148f1e99 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
IUPAC Name | [(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-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(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C |
SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C |
InChI | InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15?,16-,17-,18+,20-,21-,22+,23-,24-/m0/s1 |
InChI Key | IYWHJYKWKCMAGI-VLZCAWOASA-N |
Popularity | 2 references in papers |
Molecular Formula | C24H32O8 |
Molecular Weight | 448.50 g/mol |
Exact Mass | 448.20971797 g/mol |
Topological Polar Surface Area (TPSA) | 119.00 Ų |
XlogP | 1.20 |
Q27138713 |
![2D Structure of [(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-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 2D Structure of [(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-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/2023/11/00c515d0-8673-11ee-baf5-ddca7a2bfe5b.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 | 96.80% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.67% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.70% | 94.75% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.70% | 96.38% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.22% | 91.19% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.73% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.23% | 97.28% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.66% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.63% | 95.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.43% | 82.69% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.70% | 93.04% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.22% | 85.14% |
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 | 139031633 |
LOTUS | LTS0088938 |
wikiData | Q27138713 |