[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
| Internal ID | 4f39cde1-1122-4c1c-8a5c-2dcb436be0c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(C(C2CC(C=C3C2(C1OC(=O)C)C(OC3OC(=O)CCC)OC(=O)C)OC)(C)CC=C(C)C=C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1[C@H]([C@@]([C@@H]2C[C@H](C=C3[C@@]2([C@H]1OC(=O)C)[C@@H](O[C@@H]3OC(=O)CCC)OC(=O)C)OC)(C)C/C=C(/C)\C=C)C |
| InChI | InChI=1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(42-27(37)14-11-2)43-31(40-22(7)35)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3/b19-15-/t20-,23+,25+,28-,29+,30+,31-,32-,33-/m1/s1 |
| InChI Key | SOBDSHJYJAAUDH-QWNSEVKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O10 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/81ab7120-85c3-11ee-96ee-f753a178997e.jpg "2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-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 | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.74% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.99% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.52% | 91.07% |
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.
| Alangium platanifolium |
| Alangium premnifolium |
| Casearia sylvestris |
| Salacia chinensis |
| PubChem | 162852438 |
| LOTUS | LTS0119794 |
| wikiData | Q105023238 |