[(1S,4R,5R,9S,10S,12R,15S)-4,9,15-triacetyloxy-7,7,10,14-tetramethyl-11-oxo-16-oxapentacyclo[10.3.1.01,12.03,9.06,8]hexadec-2-en-5-yl] benzoate
| Internal ID | deb624b5-c142-4bb6-a04c-d7f4ef81052c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,4R,5R,9S,10S,12R,15S)-4,9,15-triacetyloxy-7,7,10,14-tetramethyl-11-oxo-16-oxapentacyclo[10.3.1.01,12.03,9.06,8]hexadec-2-en-5-yl] benzoate |
| SMILES (Canonical) | CC1CC23C(=O)C(C4(C5C(C5(C)C)C(C(C4=CC2(C1OC(=O)C)O3)OC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@@]23CC([C@@H]([C@@]2(O3)C=C4[C@@]1(C5C(C5(C)C)[C@H]([C@@H]4OC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C32H36O10/c1-15-13-30-26(36)16(2)32(41-19(5)35)21(14-31(30,42-30)27(15)39-18(4)34)23(38-17(3)33)24(22-25(32)29(22,6)7)40-28(37)20-11-9-8-10-12-20/h8-12,14-16,22-25,27H,13H2,1-7H3/t15?,16-,22?,23-,24-,25?,27+,30+,31+,32+/m1/s1 |
| InChI Key | AFZYIEPTTCDNCQ-LFNWVHNASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H36O10 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,5R,9S,10S,12R,15S)-4,9,15-triacetyloxy-7,7,10,14-tetramethyl-11-oxo-16-oxapentacyclo[10.3.1.01,12.03,9.06,8]hexadec-2-en-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/38b84a10-82e8-11ee-ae0b-ebc28a2c6861.jpg "2D Structure of [(1S,4R,5R,9S,10S,12R,15S)-4,9,15-triacetyloxy-7,7,10,14-tetramethyl-11-oxo-16-oxapentacyclo[10.3.1.01,12.03,9.06,8]hexadec-2-en-5-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 | 96.85% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.82% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.05% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.52% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.39% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.02% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.26% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.99% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.24% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.59% | 87.67% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.19% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.59% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.20% | 97.79% |
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.
| Alnus glutinosa |
| Equisetum arvense |
| Euphorbia royleana |
| Fagopyrum esculentum |
| Helianthus annuus |
| Ipomoea purpurea |
| Lablab purpureus |
| Picea sitchensis |
| Pinus sylvestris |
| PubChem | 162817241 |
| LOTUS | LTS0131918 |
| wikiData | Q105299463 |