5-Methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-6-ol
| Internal ID | 51c51f47-12f3-4ca3-a681-949cccfebe97 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-6-ol |
| SMILES (Canonical) | CC1C(OC2=CC(=C(C=C12)OC)O)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | CC1C(OC2=CC(=C(C=C12)OC)O)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C18H18O6/c1-9-11-6-14(20-2)12(19)7-13(11)24-17(9)10-4-15(21-3)18-16(5-10)22-8-23-18/h4-7,9,17,19H,8H2,1-3H3 |
| InChI Key | JIBMYYMYQBDTSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O6 |
| Molecular Weight | 330.30 g/mol |
| Exact Mass | 330.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.8418 | 84.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7321 | 73.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6103 | 61.03% |
| P-glycoprotein inhibitior | - | 0.7180 | 71.80% |
| P-glycoprotein substrate | - | 0.8723 | 87.23% |
| CYP3A4 substrate | + | 0.5376 | 53.76% |
| CYP2C9 substrate | - | 0.7724 | 77.24% |
| CYP2D6 substrate | - | 0.6638 | 66.38% |
| CYP3A4 inhibition | + | 0.7394 | 73.94% |
| CYP2C9 inhibition | + | 0.8845 | 88.45% |
| CYP2C19 inhibition | + | 0.8375 | 83.75% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | - | 0.5835 | 58.35% |
| CYP2C8 inhibition | - | 0.5895 | 58.95% |
| CYP inhibitory promiscuity | + | 0.8794 | 87.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Non-required | 0.3602 | 36.02% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.6497 | 64.97% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7966 | 79.66% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7184 | 71.84% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | + | 0.7901 | 79.01% |
| Androgen receptor binding | - | 0.6153 | 61.53% |
| Thyroid receptor binding | + | 0.7458 | 74.58% |
| Glucocorticoid receptor binding | + | 0.6845 | 68.45% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | + | 0.6753 | 67.53% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 | 99.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.71% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.75% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.58% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.07% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.53% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.13% | 88.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.38% | 98.95% |
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.
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| There are no matching plants. |
| PubChem | 162820527 |
| LOTUS | LTS0145171 |
| wikiData | Q104169555 |