(2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one
| Internal ID | bbf5de94-cefa-41ec-8a5d-2581120c6a2d |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | 13-hydroxy-6-(3-hydroxyprop-1-en-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) | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC |
| InChI | InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3 |
| InChI Key | MYQAATJJIDGOMQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O8 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.10 |
| (2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one |
| 41993-79-7 |
| LMPK12060040 |
![2D Structure of (2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/4071b210-8669-11ee-9927-0bef7db3961e.jpg "2D Structure of (2R,12aR)-1,2,6,6a,12,12a-Hexahydro-6aalpha-hydroxy-2-[1-(hydroxymethyl)ethenyl]-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.04% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.02% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.81% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.25% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.46% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.28% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.05% | 92.94% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.60% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
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.
| Amorpha fruticosa |
| Berchemia discolor |
| PubChem | 44257412 |
| LOTUS | LTS0233555 |
| wikiData | Q105175103 |