[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
| Internal ID | 5106ebe1-5c1f-4f81-a0de-8b1dc582eaf7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,11,15,18-19,22,24,26-27H,1,10,12-14,16H2,2-8H3/b17-11+/t18-,19-,22+,24+,26+,27-,28-,29-/m1/s1 |
| InChI Key | SPOXAGODQDGSAM-VBDGQPPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e062eb90-86c6-11ee-bf0d-b9ab21e7d201.jpg "2D Structure of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.06% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.06% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.30% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.17% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.34% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.39% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.32% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.01% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 162937970 |
| LOTUS | LTS0089637 |
| wikiData | Q105257507 |