4-[(7S,8R)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol
| Internal ID | 55b7b1bc-d436-4e61-9bbd-60525ad13c0b |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 4-[(7S,8R)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol |
| SMILES (Canonical) | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5C(C(OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C5[C@@H]([C@H](OC5=C(C=C24)OC)C6=CC(=C(C(=C6)OC)O)OC)CO |
| InChI | InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m0/s1 |
| InChI Key | XEHPAUJBOXMPQU-HMILPKGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H31NO7 |
| Molecular Weight | 517.60 g/mol |
| Exact Mass | 517.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 4-[(7S,8R)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/dec8bd20-8563-11ee-b9af-d54815317dbd.jpg "2D Structure of 4-[(7S,8R)-8-(hydroxymethyl)-4-methoxy-16,16,19-trimethyl-6,17-dioxa-11-azapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2,4,9,13(18),14,19-heptaen-7-yl]-2,6-dimethoxyphenol")
| 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 | 99.26% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.35% | 89.63% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.55% | 86.92% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.43% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.45% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.97% | 85.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.74% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.55% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.48% | 89.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.73% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.34% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.34% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.48% | 94.75% |
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.
| Murraya koenigii |
| PubChem | 22297890 |
| LOTUS | LTS0025735 |
| wikiData | Q105326352 |