1beta,2alpha-Dimethyl-3beta,4alpha-bis(2,4,5-trimethoxyphenyl)cyclobutane
| Internal ID | 64f5c168-e130-4af1-8e36-5061f849b4e3 |
| Taxonomy | Lignans, neolignans and related compounds > Cyclobutane lignans |
| IUPAC Name | 1-[(1R,2S,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene |
| SMILES (Canonical) | CC1C(C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| InChI | InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1 |
| InChI Key | WCERJEZPIONOJU-NHCASCSRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| SCHEMBL5281908 |
| 1beta,2alpha-Dimethyl-3beta,4alpha-bis(2,4,5-trimethoxyphenyl)cyclobutane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8852 | 88.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9097 | 90.97% |
| P-glycoprotein inhibitior | + | 0.8440 | 84.40% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | - | 0.6333 | 63.33% |
| CYP2C9 substrate | - | 0.5665 | 56.65% |
| CYP2D6 substrate | + | 0.3822 | 38.22% |
| CYP3A4 inhibition | - | 0.5052 | 50.52% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | + | 0.6949 | 69.49% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | + | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.8606 | 86.06% |
| CYP inhibitory promiscuity | + | 0.8126 | 81.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7350 | 73.50% |
| Carcinogenicity (trinary) | Non-required | 0.4436 | 44.36% |
| Eye corrosion | - | 0.9644 | 96.44% |
| Eye irritation | - | 0.8236 | 82.36% |
| Skin irritation | - | 0.8289 | 82.89% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8138 | 81.38% |
| Micronuclear | - | 0.5467 | 54.67% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | + | 0.8462 | 84.62% |
| Androgen receptor binding | + | 0.5632 | 56.32% |
| Thyroid receptor binding | + | 0.8129 | 81.29% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.5313 | 53.13% |
| PPAR gamma | + | 0.6327 | 63.27% |
| Honey bee toxicity | - | 0.8356 | 83.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 92.30% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.43% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 83.19% | 96.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.03% | 89.62% |
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 | 10341859 |
| NPASS | NPC202904 |
| ChEMBL | CHEMBL345432 |
| LOTUS | LTS0032112 |
| wikiData | Q105301387 |