(1S,9R,12R,16S)-15-chloro-13,14-dihydroxy-6-(1-hydroxyethyl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
| Internal ID | e4923e56-1699-43d2-ac93-c51a61f96e04 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,9R,12R,16S)-15-chloro-13,14-dihydroxy-6-(1-hydroxyethyl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| SMILES (Canonical) | CC(C1=C2CC3C4C(C(C(C(C4(C2=CC(=O)O1)C)Cl)O)O)(C(=O)O3)C)O |
| SMILES (Isomeric) | CC(C1=C2C[C@@H]3[C@H]4[C@](C(C(C([C@@]4(C2=CC(=O)O1)C)Cl)O)O)(C(=O)O3)C)O |
| InChI | InChI=1S/C18H21ClO7/c1-6(20)12-7-4-9-13-17(2,8(7)5-10(21)26-12)14(19)11(22)15(23)18(13,3)16(24)25-9/h5-6,9,11,13-15,20,22-23H,4H2,1-3H3/t6?,9-,11?,13-,14?,15?,17-,18-/m1/s1 |
| InChI Key | OLUOMENZEVFNLN-VQUWGFEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21ClO7 |
| Molecular Weight | 384.80 g/mol |
| Exact Mass | 384.0975807 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of (1S,9R,12R,16S)-15-chloro-13,14-dihydroxy-6-(1-hydroxyethyl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/71592bc0-8429-11ee-bef3-310b4edd8f72.jpg "2D Structure of (1S,9R,12R,16S)-15-chloro-13,14-dihydroxy-6-(1-hydroxyethyl)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-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 | 98.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.78% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.07% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.89% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.43% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.76% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.77% | 92.62% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.12% | 83.10% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.27% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
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.
| Nageia nagi |
| PubChem | 162818726 |
| LOTUS | LTS0190601 |
| wikiData | Q105194139 |