(15-Acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl) benzoate
| Internal ID | b61b39dd-7f75-4571-90fe-31ec4b4ba441 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (15-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl) benzoate |
| SMILES (Canonical) | CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=O)C(=C5OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 |
| SMILES (Isomeric) | CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=O)C(=C5OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6 |
| InChI | InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-25(40-14-39-21)26-22(18)31(13-38-26)19(27(30(15,3)35)41-16(2)32)12-20(33)24(36-4)28(31)37-5/h6-12,15,23,27,35H,13-14H2,1-5H3 |
| InChI Key | QBXDGQPGIRDVGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (15-Acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0b97e9a0-8575-11ee-a5f5-b9a6a4f28b30.jpg "2D Structure of (15-Acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.92% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.15% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.58% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.52% | 89.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.78% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.30% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.80% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.57% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.31% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.57% | 87.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.68% | 82.69% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.10% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.06% | 94.08% |
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.
| Kadsura coccinea |
| Kadsura heteroclita |
| PubChem | 162846029 |
| LOTUS | LTS0098097 |
| wikiData | Q105218056 |