2-(7,8,10-Triacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-2-yl benzoate
| Internal ID | 7ffa4571-38a4-465a-95eb-26826224f572 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(7,8,10-triacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-2-yl benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)OC(=O)C5=CC=CC=C5)OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC(C4(C3C(C2(CC1O)C(C)(C)OC(=O)C5=CC=CC=C5)OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3 |
| InChI Key | BLGTYTHSUARYLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O12 |
| Molecular Weight | 630.70 g/mol |
| Exact Mass | 630.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-(7,8,10-Triacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-2-yl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd4c6ae0-8604-11ee-a3e5-175ec79a6d67.jpg "2D Structure of 2-(7,8,10-Triacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-5-en-2-yl)propan-2-yl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.32% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.81% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 89.79% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.45% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.87% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.17% | 97.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.46% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.13% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.83% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.76% | 87.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.62% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.29% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| Taxus mairei |
| PubChem | 73114211 |
| LOTUS | LTS0082429 |
| wikiData | Q104937999 |