(+)-Boehmenan X
| Internal ID | ebab593f-1a67-473a-bf35-7a2828d1a499 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H38O11/c1-45-33-20-25(8-14-31(33)41)10-17-36(43)48-18-4-5-26-19-29-30(23-49-37(44)16-9-24-6-12-28(40)13-7-24)38(50-39(29)35(21-26)47-3)27-11-15-32(42)34(22-27)46-2/h6-17,19-22,30,38,40-42H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t30-,38+/m1/s1 |
| InChI Key | KXKFYMOZFCYESW-PSQUMQRJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H38O11 |
| Molecular Weight | 682.70 g/mol |
| Exact Mass | 682.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| RefChem:934609 |
| GlyTouCan:G26375RM |
| G26375RM |
| ((2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| CHEBI:70665 |
| Q27138997 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.8548 | 85.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8315 | 83.15% |
| OATP2B1 inhibitior | + | 0.7082 | 70.82% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.8418 | 84.18% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.8739 | 87.39% |
| P-glycoprotein substrate | - | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8104 | 81.04% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | + | 0.7726 | 77.26% |
| CYP2C19 inhibition | - | 0.5190 | 51.90% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.6798 | 67.98% |
| CYP2C8 inhibition | + | 0.9276 | 92.76% |
| CYP inhibitory promiscuity | + | 0.6325 | 63.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.4863 | 48.63% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.8775 | 87.75% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7353 | 73.53% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8108 | 81.08% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8473 | 84.73% |
| Acute Oral Toxicity (c) | III | 0.5611 | 56.11% |
| Estrogen receptor binding | + | 0.8520 | 85.20% |
| Androgen receptor binding | + | 0.8440 | 84.40% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.8196 | 81.96% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 | 98.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.57% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.24% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 95.81% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.41% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.31% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.86% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.19% | 89.67% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.70% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.76% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.06% | 89.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.86% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.02% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.88% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.64% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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