[(1S,3R,5R,6aS,7R,8S,9R,10R,10aS)-1,3-diacetyloxy-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
| Internal ID | d25418c0-2f60-4a33-b516-970880e9bf3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7R,8S,9R,10R,10aS)-1,3-diacetyloxy-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-16,19,22,27,29,32-35,40,43H,2-3,8,10,17-18,20H2,1,4-7H3/b16-13+/t22-,27+,29+,32-,33+,34+,35-,36+,37-/m1/s1 |
| InChI Key | DVWYIRXXTSVCNI-MRSWUMJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H46O11 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.30401228 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7R,8S,9R,10R,10aS)-1,3-diacetyloxy-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/079d5e00-85f4-11ee-9f3d-9dd76e01e6c8.jpg "2D Structure of [(1S,3R,5R,6aS,7R,8S,9R,10R,10aS)-1,3-diacetyloxy-10-hydroxy-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate")
| 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 | 99.47% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.18% | 83.82% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 97.57% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.93% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.42% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.66% | 96.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.41% | 93.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.03% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.04% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.31% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.07% | 98.59% |
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 grewiifolia |
| PubChem | 163103901 |
| LOTUS | LTS0164296 |
| wikiData | Q104990405 |