Annosquamosin A
| Internal ID | d105b29e-281e-4bf3-bd92-29a6ecd5ed86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(5R,9S,13S,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC23CCC4[C@](CCC[C@]4(C2CC[C@H]1C3)C)(C)C=O)O |
| InChI | InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17?,18?,19-,20+,21?,22+/m0/s1 |
| InChI Key | FCHGRGOUMXZTFS-QZRFJHGNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.90 |
| 192584-48-8 |
| [(5R,9S,13S,14S)-5-formyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| CHEBI:174847 |
| (formyl-hydroxy-dimethyl-[?]yl)methyl acetate |
| 16.beta.-Hydroxy-17-acetoxy-ent-kauran-19-al |
| [(5R,9S,13S,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl acetate |
| [(5R,9S,13S,14S)-5-ormyl-14-hydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.47% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.63% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.19% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.06% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.40% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.85% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.63% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.30% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.99% | 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.
| Annona squamosa |
| PubChem | 469215 |
| LOTUS | LTS0108361 |
| wikiData | Q105104889 |