[(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3R)-3-phenyloxirane-2-carboxylate
| Internal ID | 74e3e140-d4b9-4684-93e9-ac8160af8cd2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3R)-3-phenyloxirane-2-carboxylate |
| SMILES (Canonical) | CCCC(=O)OC1CC(C23CC(CC(C2(C1OC(=O)C)C)OC(=O)C4C(O4)C5=CC=CC=C5)C(O3)(C)C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@H]1C[C@H]([C@@]23C[C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)[C@@H]4[C@H](O4)C5=CC=CC=C5)C(O3)(C)C)C |
| InChI | InChI=1S/C30H40O8/c1-7-11-23(32)35-21-14-17(2)30-16-20(28(4,5)38-30)15-22(29(30,6)26(21)34-18(3)31)36-27(33)25-24(37-25)19-12-9-8-10-13-19/h8-10,12-13,17,20-22,24-26H,7,11,14-16H2,1-6H3/t17-,20-,21+,22+,24-,25+,26+,29-,30+/m1/s1 |
| InChI Key | VLHBUZAIJRNMNL-UCYWBDRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3R)-3-phenyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7556e200-854c-11ee-8ff9-85cf61bb5101.jpg "2D Structure of [(1S,2R,4S,5R,6R,7S,9R)-5-acetyloxy-4-butanoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3R)-3-phenyloxirane-2-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 | 98.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.17% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.22% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.99% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.94% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.80% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.43% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.29% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.26% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.41% | 94.23% |
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.
| Celastrus gemmata |
| PubChem | 162878105 |
| LOTUS | LTS0029840 |
| wikiData | Q105288399 |