(S)-1,1-bis(4-Methoxyphenyl)propan-2-ol
| Internal ID | 7f459517-ac66-4be4-bea7-99470f9b367d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | (2S)-1,1-bis(4-methoxyphenyl)propan-2-ol |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)O |
| SMILES (Isomeric) | C[C@@H](C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)O |
| InChI | InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3/t12-/m0/s1 |
| InChI Key | NHUSVJTYMHDUAP-LBPRGKRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O3 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (S)-1,1-bis(4-Methoxyphenyl)propan-2-ol |
| Benzeneethanol, 4-methoxy-.beta.-(4-methoxyphenyl)-.alpha.-methyl-, (.alpha.S)- |
| NHUSVJTYMHDUAP-LBPRGKRZSA-N |
| DTXSID201195137 |
| (alphaS)-4-Methoxy-beta-(4-methoxyphenyl)-alpha-methylbenzeneethanol |
| 212516-39-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8944 | 89.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9540 | 95.40% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein inhibitior | - | 0.7004 | 70.04% |
| P-glycoprotein substrate | - | 0.9536 | 95.36% |
| CYP3A4 substrate | - | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | + | 0.4126 | 41.26% |
| CYP3A4 inhibition | - | 0.7683 | 76.83% |
| CYP2C9 inhibition | - | 0.9628 | 96.28% |
| CYP2C19 inhibition | - | 0.5234 | 52.34% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | + | 0.6250 | 62.50% |
| CYP2C8 inhibition | - | 0.9855 | 98.55% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5918 | 59.18% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | + | 0.6803 | 68.03% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9915 | 99.15% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6623 | 66.23% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6460 | 64.60% |
| skin sensitisation | - | 0.8748 | 87.48% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6677 | 66.77% |
| Acute Oral Toxicity (c) | III | 0.7275 | 72.75% |
| Estrogen receptor binding | + | 0.6878 | 68.78% |
| Androgen receptor binding | + | 0.7977 | 79.77% |
| Thyroid receptor binding | + | 0.6753 | 67.53% |
| Glucocorticoid receptor binding | + | 0.6509 | 65.09% |
| Aromatase binding | + | 0.6845 | 68.45% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8939 | 89.39% |
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 | 95.51% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.88% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.24% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.71% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.79% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.57% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.48% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.51% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.43% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.66% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.17% | 100.00% |
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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| PubChem | 10683611 |
| NPASS | NPC16525 |
| LOTUS | LTS0208371 |
| wikiData | Q105179602 |