(1R,6S,13R)-6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
| Internal ID | 2b066e57-1f44-4782-877a-d54eba73da4e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | (1R,6S,13R)-6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O |
| SMILES (Isomeric) | CC(C)([C@@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC)O |
| InChI | InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m0/s1 |
| InChI Key | UJRXJHPYROZVGI-SLFFLAALSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C23H24O7 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 2.80 |
| MLS002473145 |
| CHEMBL1700300 |
| HMS2225D16 |
| NCGC00247472-01 |
| SMR001397238 |
![2D Structure of (1R,6S,13R)-6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/1f9a95d0-8690-11ee-af7a-d3ff1c289e7e.jpg "2D Structure of (1R,6S,13R)-6-(2-hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.95% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.87% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.58% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.01% | 95.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.55% | 82.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.61% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.42% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.66% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.18% | 92.62% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.95% | 96.86% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.45% | 91.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.30% | 89.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.04% | 93.31% |
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.
| Amorpha fruticosa |
| Dalbergia lanceolaria subsp. paniculata |
| PubChem | 44201986 |
| LOTUS | LTS0039502 |
| wikiData | Q104402282 |