4,4'-(3alpha-Methyl-4-methylenetetrahydrofuran-2alpha,5beta-diyl)bis(2-methoxyphenol)
| Internal ID | 3b458ba0-0594-426c-be5a-62cc84ce4a45 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(2S,3R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-methylideneoxolan-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | CC1C(OC(C1=C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H](O[C@@H](C1=C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,12,19-22H,1H2,2-4H3/t12-,19+,20+/m1/s1 |
| InChI Key | RHXVDBNZZTVOBN-CFGAKRJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.6304 | 63.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7549 | 75.49% |
| P-glycoprotein inhibitior | - | 0.4572 | 45.72% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | - | 0.5181 | 51.81% |
| CYP2C9 substrate | - | 0.7552 | 75.52% |
| CYP2D6 substrate | - | 0.6650 | 66.50% |
| CYP3A4 inhibition | + | 0.7827 | 78.27% |
| CYP2C9 inhibition | + | 0.7145 | 71.45% |
| CYP2C19 inhibition | + | 0.9351 | 93.51% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | + | 0.7755 | 77.55% |
| CYP2C8 inhibition | + | 0.5247 | 52.47% |
| CYP inhibitory promiscuity | + | 0.9802 | 98.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8552 | 85.52% |
| Carcinogenicity (trinary) | Danger | 0.4785 | 47.85% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7446 | 74.46% |
| Skin irritation | - | 0.8122 | 81.22% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | + | 0.6971 | 69.71% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.8022 | 80.22% |
| Glucocorticoid receptor binding | + | 0.6693 | 66.93% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.88% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.01% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.25% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.84% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.58% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.91% | 88.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.01% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.97% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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