methyl 2-(furan-3-yl)-4,9,10-trihydroxy-6a,10b-dimethyl-2,4,4a,5,6,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
| Internal ID | 2c3dc43d-33e8-4ab9-badb-e908df652da4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 2-(furan-3-yl)-4,9,10-trihydroxy-6a,10b-dimethyl-2,4,4a,5,6,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | CC12CCC3C(OC(CC3(C1C(C(C=C2C(=O)OC)O)O)C)C4=COC=C4)O |
| SMILES (Isomeric) | CC12CCC3C(OC(CC3(C1C(C(C=C2C(=O)OC)O)O)C)C4=COC=C4)O |
| InChI | InChI=1S/C21H28O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7-8,10,12,14-17,19,22-23,25H,4,6,9H2,1-3H3 |
| InChI Key | YPCKIDCZBFZYON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-(furan-3-yl)-4,9,10-trihydroxy-6a,10b-dimethyl-2,4,4a,5,6,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/657288d0-85c4-11ee-afef-b1fe24b6971c.jpg "2D Structure of methyl 2-(furan-3-yl)-4,9,10-trihydroxy-6a,10b-dimethyl-2,4,4a,5,6,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate")
| 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 | 97.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.74% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.65% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.82% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.91% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.36% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
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.
| Salvia divinorum |
| PubChem | 162988248 |
| LOTUS | LTS0124160 |
| wikiData | Q105351636 |