16,17-Dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
| Internal ID | 2bd9164f-d440-4663-befb-879382616159 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | 16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)OC |
| InChI | InChI=1S/C34H38O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,24,27-31,33-35,37-41H,1,7,9-12H2,2-3H3 |
| InChI Key | VPWMGKBNSSVTCP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38O16 |
| Molecular Weight | 702.70 g/mol |
| Exact Mass | 702.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 16,17-Dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/41bf0ca0-8266-11ee-b023-8589da005231.jpg "2D Structure of 16,17-Dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.26% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.11% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.22% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.21% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.84% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 88.07% | 97.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.04% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.40% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.22% | 83.82% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.98% | 96.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.79% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.89% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.46% | 95.53% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.18% | 89.50% |
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 |
| PubChem | 13195960 |
| LOTUS | LTS0119509 |
| wikiData | Q105291063 |