2-Hydroxythujaplicatin methyl ether
| Internal ID | 3168679f-fa59-4853-9a40-33b1c2e97fb0 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3S,4S)-3-hydroxy-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C21H24O8/c1-26-16-7-12(4-5-15(16)22)10-21(25)14(11-29-20(21)24)6-13-8-17(27-2)19(23)18(9-13)28-3/h4-5,7-9,14,22-23,25H,6,10-11H2,1-3H3/t14-,21-/m0/s1 |
| InChI Key | VGFQEOUYXHRMTR-QKKBWIMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | + | 0.5272 | 52.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8582 | 85.82% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9061 | 90.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4764 | 47.64% |
| P-glycoprotein inhibitior | - | 0.4414 | 44.14% |
| P-glycoprotein substrate | - | 0.6515 | 65.15% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.7355 | 73.55% |
| CYP3A4 inhibition | - | 0.5908 | 59.08% |
| CYP2C9 inhibition | - | 0.6359 | 63.59% |
| CYP2C19 inhibition | - | 0.6050 | 60.50% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.5623 | 56.23% |
| CYP2C8 inhibition | + | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.5964 | 59.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8516 | 85.16% |
| Skin irritation | - | 0.8442 | 84.42% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4857 | 48.57% |
| Micronuclear | + | 0.5007 | 50.07% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8699 | 86.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7600 | 76.00% |
| Acute Oral Toxicity (c) | III | 0.4848 | 48.48% |
| Estrogen receptor binding | + | 0.9246 | 92.46% |
| Androgen receptor binding | + | 0.5619 | 56.19% |
| Thyroid receptor binding | + | 0.7456 | 74.56% |
| Glucocorticoid receptor binding | + | 0.7411 | 74.11% |
| Aromatase binding | + | 0.5798 | 57.98% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.8664 | 86.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.52% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.08% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.13% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.94% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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