(1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid
| Internal ID | 0d8a2285-d855-4139-bbc5-219ce49ace99 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid |
| SMILES (Canonical) | CC(C)C12CCC3(C(=C1)C(CC4C3(CCCC4(C)C(=O)O)C)O)OO2 |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@]3(C(=C1)[C@H](C[C@H]4[C@]3(CCC[C@]4(C)C(=O)O)C)O)OO2 |
| InChI | InChI=1S/C20H30O5/c1-12(2)19-8-9-20(25-24-19)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m0/s1 |
| InChI Key | NVIRVAAOVXZOTN-LUGRNRNJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/00d52fe0-85e9-11ee-815a-95b3597f8f66.jpg "2D Structure of (1S,2R,6S,7S,9S,12R)-9-hydroxy-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic acid")
| 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 | 94.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.70% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.39% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.37% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.01% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.55% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.07% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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.
| Callicarpa macrophylla |
| PubChem | 122181509 |
| LOTUS | LTS0080450 |
| wikiData | Q105186255 |