[(1R,2S,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
| Internal ID | 1ed2615e-9a5b-4db0-8e18-c34eb9636e3f |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(1R,2S,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC(=C)C(C2(CCC1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@@H]1O)C)COC3=CC4=C(C=C3)C=CC(=O)O4)C |
| InChI | InChI=1S/C26H32O6/c1-16-5-9-22-25(3,12-11-23(28)26(22,4)15-31-17(2)27)20(16)14-30-19-8-6-18-7-10-24(29)32-21(18)13-19/h6-8,10,13,20,22-23,28H,1,5,9,11-12,14-15H2,2-4H3/t20-,22+,23+,25+,26+/m1/s1 |
| InChI Key | SRHUJPJGKASGRN-GDWSFLSUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O6 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.30 |
| NSC-813880 |
![2D Structure of [(1R,2S,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c885d890-85ec-11ee-8952-6b50862a8abd.jpg "2D Structure of [(1R,2S,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-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 | 98.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.26% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.01% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.63% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.57% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.34% | 82.69% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.02% | 97.53% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 83.27% | 90.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.82% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.62% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.52% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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 assa-foetida |
| Heptaptera anisoptera |
| PubChem | 101632342 |
| LOTUS | LTS0020691 |
| wikiData | Q105259156 |