(1S,2R,4R,6R,13S,21S)-1,2-dimethyl-3,8,15-trioxahexacyclo[11.7.1.02,4.06,10.06,21.014,18]henicosa-10,14(18),16-triene-9,19-dione
Internal ID | 27e05804-7a4b-41fd-8501-47580c3b4db5 |
Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
IUPAC Name | (1S,2R,4R,6R,13S,21S)-1,2-dimethyl-3,8,15-trioxahexacyclo[11.7.1.02,4.06,10.06,21.014,18]henicosa-10,14(18),16-triene-9,19-dione |
SMILES (Canonical) | CC12CC(=O)C3=C(C4C1C5(CC6C2(O6)C)COC(=O)C5=CC4)OC=C3 |
SMILES (Isomeric) | C[C@]12CC(=O)C3=C([C@@H]4[C@H]1[C@@]5(C[C@@H]6[C@@]2(O6)C)COC(=O)C5=CC4)OC=C3 |
InChI | InChI=1S/C20H20O5/c1-18-7-13(21)10-5-6-23-15(10)11-3-4-12-17(22)24-9-20(12,16(11)18)8-14-19(18,2)25-14/h4-6,11,14,16H,3,7-9H2,1-2H3/t11-,14-,16-,18+,19+,20+/m1/s1 |
InChI Key | YUHUNBNDSJFBLP-OBYADXGYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H20O5 |
Molecular Weight | 340.40 g/mol |
Exact Mass | 340.13107373 g/mol |
Topological Polar Surface Area (TPSA) | 69.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of (1S,2R,4R,6R,13S,21S)-1,2-dimethyl-3,8,15-trioxahexacyclo[11.7.1.02,4.06,10.06,21.014,18]henicosa-10,14(18),16-triene-9,19-dione 2D Structure of (1S,2R,4R,6R,13S,21S)-1,2-dimethyl-3,8,15-trioxahexacyclo[11.7.1.02,4.06,10.06,21.014,18]henicosa-10,14(18),16-triene-9,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/58353680-8646-11ee-82fd-c13aef28e652.jpg)
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.11% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.88% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.91% | 93.40% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.02% | 88.84% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.89% | 97.25% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.14% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.95% | 93.04% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.78% | 96.21% |
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.
Salvia xalapensis |
PubChem | 162891860 |
LOTUS | LTS0228363 |
wikiData | Q105362931 |