6-Benzofuranol, 2-(2-hydroxy-4-methoxyphenyl)-
| Internal ID | 30a9af34-177f-4609-b72a-a7f1daf5f98f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans |
| IUPAC Name | (1S,5R,7S,13S,20S)-5-hydroxy-10,11,13,14-tetramethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
| SMILES (Canonical) | COC1=CC(=O)C2=CCC(OC23C1(C4=C(C(=C5C(=C4O3)C(CC(O5)C6=CC=CC=C6)O)OC)OC)OC)C7=CC=CC=C7 |
| SMILES (Isomeric) | COC1=CC(=O)C2=CC[C@H](O[C@@]23[C@@]1(C4=C(C(=C5C(=C4O3)[C@@H](C[C@H](O5)C6=CC=CC=C6)O)OC)OC)OC)C7=CC=CC=C7 |
| InChI | InChI=1S/C34H32O9/c1-37-26-18-22(35)21-15-16-24(19-11-7-5-8-12-19)42-34(21)33(26,40-4)28-29(43-34)27-23(36)17-25(20-13-9-6-10-14-20)41-30(27)32(39-3)31(28)38-2/h5-15,18,23-25,36H,16-17H2,1-4H3/t23-,24+,25+,33-,34+/m1/s1 |
| InChI Key | LVABEZMEBYOQLX-XLCWQDFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H32O9 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 6-benzofuranol, 2-(2-hydroxy-4-methoxyphenyl)- |
| (2S,7aS,11S,13R,14aS)-13-hydroxy-7,7a,8,9-tetramethoxy-2,11-diphenyl-2,3,12,13-tetrahydro-11H-chromeno[8',8a':4,5]furo[2,3-f]chromen-5(7aH)-one (non-preferred name) |
| InChI=1/C34H32O9/c1-37-26-18-22(35)21-15-16-24(19-11-7-5-8-12-19)42-34(21)33(26,40-4)28-29(43-34)27-23(36)17-25(20-13-9-6-10-14-20)41-30(27)32(39-3)31(28)38-2/h5-15,18,23-25,36H,16-17H2,1-4H3/t23-,24+,25+,33-,34+/m1/s |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.6908 | 69.08% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7636 | 76.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.8957 | 89.57% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9938 | 99.38% |
| P-glycoprotein inhibitior | + | 0.8947 | 89.47% |
| P-glycoprotein substrate | - | 0.5249 | 52.49% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | + | 0.7234 | 72.34% |
| CYP2C9 inhibition | - | 0.7349 | 73.49% |
| CYP2C19 inhibition | + | 0.5082 | 50.82% |
| CYP2D6 inhibition | - | 0.8404 | 84.04% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | + | 0.6490 | 64.90% |
| CYP inhibitory promiscuity | + | 0.5181 | 51.81% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9044 | 90.44% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3601 | 36.01% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | II | 0.3840 | 38.40% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | + | 0.7644 | 76.44% |
| Thyroid receptor binding | + | 0.6808 | 68.08% |
| Glucocorticoid receptor binding | + | 0.8647 | 86.47% |
| Aromatase binding | - | 0.5141 | 51.41% |
| PPAR gamma | + | 0.7984 | 79.84% |
| Honey bee toxicity | - | 0.7577 | 75.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.34% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.78% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.55% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.44% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.44% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.25% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.24% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.26% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.26% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 641805 |
| LOTUS | LTS0238546 |
| wikiData | Q105157741 |