[(1S,2S,4aS,5S,8aR)-2-acetyloxy-1,4a,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methyl acetate
| Internal ID | e9a8e7a1-ec27-4a12-b84b-4ef2fe57a8b8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(1S,2S,4aS,5S,8aR)-2-acetyloxy-1,4a,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC2C(C1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(C2(C)COC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@@H]([C@]2(C)COC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C28H34O7/c1-17-6-10-24-27(4,13-12-25(34-19(3)30)28(24,5)16-33-18(2)29)22(17)15-32-21-9-7-20-8-11-26(31)35-23(20)14-21/h6-9,11,14,22,24-25H,10,12-13,15-16H2,1-5H3/t22-,24+,25-,27+,28+/m0/s1 |
| InChI Key | BYJYILQHGALOLC-FTYRIKNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O7 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aS,5S,8aR)-2-acetyloxy-1,4a,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,8,8a-hexahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5d36df20-8802-11ee-976c-b9abf7a12895.jpg "2D Structure of [(1S,2S,4aS,5S,8aR)-2-acetyloxy-1,4a,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]-2,3,4,5,8,8a-hexahydronaphthalen-1-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 | 98.11% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.45% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.44% | 91.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.15% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.65% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.57% | 99.15% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.78% | 85.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.73% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.44% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
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.
| Ferula vesceritensis |
| PubChem | 102469380 |
| LOTUS | LTS0194071 |
| wikiData | Q104949438 |