(1R,3S)-3-(2,3-dimethoxy-5-methylphenyl)-1,3,7-trimethoxy-1H-2-benzofuran-5-ol
| Internal ID | a97bf878-6b0b-445c-9f2b-679fef6adb30 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | (1R,3S)-3-(2,3-dimethoxy-5-methylphenyl)-1,3,7-trimethoxy-1H-2-benzofuran-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O7/c1-11-7-14(18(24-4)16(8-11)23-3)20(26-6)13-9-12(21)10-15(22-2)17(13)19(25-5)27-20/h7-10,19,21H,1-6H3/t19-,20+/m1/s1 |
| InChI Key | SVPSBZJHNOEBRN-UXHICEINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9000 | 90.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein inhibitior | + | 0.5966 | 59.66% |
| P-glycoprotein substrate | - | 0.7857 | 78.57% |
| CYP3A4 substrate | + | 0.5788 | 57.88% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.6622 | 66.22% |
| CYP3A4 inhibition | - | 0.5169 | 51.69% |
| CYP2C9 inhibition | - | 0.5934 | 59.34% |
| CYP2C19 inhibition | - | 0.5458 | 54.58% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.6073 | 60.73% |
| CYP2C8 inhibition | + | 0.8102 | 81.02% |
| CYP inhibitory promiscuity | + | 0.7126 | 71.26% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8908 | 89.08% |
| Carcinogenicity (trinary) | Danger | 0.3694 | 36.94% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.5625 | 56.25% |
| Skin irritation | - | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9757 | 97.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4535 | 45.35% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | II | 0.4912 | 49.12% |
| Estrogen receptor binding | + | 0.7527 | 75.27% |
| Androgen receptor binding | + | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.8212 | 82.12% |
| Glucocorticoid receptor binding | + | 0.8563 | 85.63% |
| Aromatase binding | + | 0.6527 | 65.27% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.05% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.53% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.00% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.15% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.71% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162895045 |
| LOTUS | LTS0140432 |
| wikiData | Q105262331 |