[1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate
| Internal ID | 4f3ba21f-4ea4-4b46-84e5-3a77211ad4a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1CCC23C(C1(C)CC=C(C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | CC1CCC23C(C1(C)CC=C(C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C31H38O8/c1-7-18(2)12-14-30(6)19(3)13-15-31-25(28(36-20(4)32)39-29(31)37-21(5)33)16-24(17-26(30)31)38-27(35)22-8-10-23(34)11-9-22/h7-12,16,19,24,26,28-29,34H,1,13-15,17H2,2-6H3 |
| InChI Key | RKOVIXOSRVSKPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f4b44880-84c5-11ee-904b-89d6487679c9.jpg "2D Structure of [1,3-Diacetyloxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate")
| 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 | 95.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.37% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.11% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.23% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.67% | 91.07% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.10% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.57% | 90.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.98% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.14% | 98.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.04% | 99.17% |
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.
| Casearia arborea |
| PubChem | 2586 |
| LOTUS | LTS0087627 |
| wikiData | Q105238654 |