(1S,2S,5S,6S,8R,11R,12R,14S)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
| Internal ID | 8e0e6a7d-ab21-4839-b4b5-7b5a80d4d0fe |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1S,2S,5S,6S,8R,11R,12R,14S)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione |
| SMILES (Canonical) | CC12CCC3(CC1(CCC4C25CC(CC4(C(=O)O5)C)O)C(=O)C3(CO)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@]3(C[C@@]1(CC[C@H]4[C@@]25C[C@H](C[C@]4(C(=O)O5)C)O)C(=O)[C@@]3(CO)O)O |
| InChI | InChI=1S/C20H28O7/c1-15-7-11(22)8-20(27-14(15)24)12(15)3-4-17-9-18(25,6-5-16(17,20)2)19(26,10-21)13(17)23/h11-12,21-22,25-26H,3-10H2,1-2H3/t11-,12+,15+,16-,17-,18-,19+,20-/m0/s1 |
| InChI Key | RZZKIPVVWOBCSF-JWRAIORBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,8R,11R,12R,14S)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/54cd8870-825f-11ee-9991-cd8c53b21faa.jpg "2D Structure of (1S,2S,5S,6S,8R,11R,12R,14S)-5,6,14-trihydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione")
| 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 | 94.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.22% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.68% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.30% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.56% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.58% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.41% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.19% | 89.00% |
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.
| Parinari campestris |
| Parinari sprucei |
| PubChem | 162924112 |
| LOTUS | LTS0073390 |
| wikiData | Q105248713 |