(1S,2R,4S,5R,10S,11R,12R,13R,14R,17S)-11-chloro-12,13-dihydroxy-5-[(1R)-1-hydroxyethyl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
| Internal ID | d67d5611-c147-4ffb-9e58-c848f7af27db |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4S,5R,10S,11R,12R,13R,14R,17S)-11-chloro-12,13-dihydroxy-5-[(1R)-1-hydroxyethyl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| SMILES (Canonical) | CC(C1C23C(O2)C4C5C(C(C(C(C5(C3=CC(=O)O1)C)Cl)O)O)(C(=O)O4)C)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@H]([C@@H]([C@@]5(C3=CC(=O)O1)C)Cl)O)O)(C(=O)O4)C)O |
| InChI | InChI=1S/C18H21ClO8/c1-5(20)13-18-6(4-7(21)25-13)16(2)10-9(14(18)27-18)26-15(24)17(10,3)12(23)8(22)11(16)19/h4-5,8-14,20,22-23H,1-3H3/t5-,8+,9+,10-,11+,12+,13-,14-,16-,17-,18-/m1/s1 |
| InChI Key | YXBBICUKBZSIMJ-JKMAYAQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H21ClO8 |
| Molecular Weight | 400.80 g/mol |
| Exact Mass | 400.0924953 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,10S,11R,12R,13R,14R,17S)-11-chloro-12,13-dihydroxy-5-[(1R)-1-hydroxyethyl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/830e3380-8372-11ee-bfdb-ed75f1213e29.jpg "2D Structure of (1S,2R,4S,5R,10S,11R,12R,13R,14R,17S)-11-chloro-12,13-dihydroxy-5-[(1R)-1-hydroxyethyl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.84% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.96% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.08% | 93.67% |
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.
| Adenophora triphylla |
| Daphne arisanensis |
| Daphne oleoides |
| Lawsonia inermis |
| Podocarpus macrophyllus |
| Stellera chamaejasme |
| Wikstroemia sikokiana |
| PubChem | 44179069 |
| LOTUS | LTS0077374 |
| wikiData | Q105371193 |