Boehmenan K
Internal ID | 4a2dc7a3-8bdf-4a72-a9d2-507aafc54acb |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | [(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)C=CCOC(=O)C=CC5=CC=C(C=C5)O |
SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)/C=C/COC(=O)/C=C/C5=CC=C(C=C5)O |
InChI | InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1 |
InChI Key | RSPVKTUWOXRFIO-YMLDSBTCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H36O11 |
Molecular Weight | 680.70 g/mol |
Exact Mass | 680.22576196 g/mol |
Topological Polar Surface Area (TPSA) | 150.00 Ų |
XlogP | 6.50 |
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-((1E)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}prop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl rel-(2E)-3-(4-hydroxy-3-methoxyphenyl)acrylat |
2-(4-Hydroxy-3-methoxyphenyl)-5-[3-(4-hydroxycinnamoyloxy)-1-propenyl]-3-(4-hydroxy-3-methoxycinnamoyloxymethyl)-7-methoxybenzodihydrofuran |
2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(2R,3S)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-1-propenyl]-7-methoxy-3-benzofuranyl]met |
3-(4-Hydroxy-phenyl)-acrylic acid 3-{2-(4-hydroxy-3-methoxy-phenyl)-3-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyloxymethyl]-7-methoxy-2,3-dihydro-benzofuran-5-yl}-allyl ester |
InChI=1/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.64% | 96.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.09% | 86.33% |
CHEMBL3194 | P02766 | Transthyretin | 93.14% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.22% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.41% | 89.62% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 85.74% | 91.49% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.30% | 89.67% |
CHEMBL2535 | P11166 | Glucose transporter | 83.94% | 98.75% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.97% | 91.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
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.
Hibiscus cannabinus |
Hibiscus mutabilis |
PubChem | 637139 |
LOTUS | LTS0209625 |
wikiData | Q104399909 |