5,5'-Diallyl-2,2'-biphenyldiol diacetate
| Internal ID | 1bb212fb-b3c7-4ff4-8ca2-d2e39bb3a698 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | [2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=C(C=C(C=C1)CC=C)C2=C(C=CC(=C2)CC=C)OC(=O)C |
| InChI | InChI=1S/C22H22O4/c1-5-7-17-9-11-21(25-15(3)23)19(13-17)20-14-18(8-6-2)10-12-22(20)26-16(4)24/h5-6,9-14H,1-2,7-8H2,3-4H3 |
| InChI Key | PMCFDLCUUNJBIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| CHEMBL4288530 |
| SCHEMBL18313945 |
| PMCFDLCUUNJBIA-UHFFFAOYSA-N |
| 5,5'-Diallyl-2,2'-biphenyldiol diacetate |
| 5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diol diacetate |
| 5,5'-Diallyl-[1,1'-biphenyl]-2,2'-diyl diacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6081 | 60.81% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9329 | 93.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9617 | 96.17% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.9011 | 90.11% |
| CYP3A4 substrate | - | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | + | 0.6074 | 60.74% |
| CYP2C9 inhibition | + | 0.7565 | 75.65% |
| CYP2C19 inhibition | + | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | + | 0.7938 | 79.38% |
| CYP2C8 inhibition | + | 0.4550 | 45.50% |
| CYP inhibitory promiscuity | + | 0.8388 | 83.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6736 | 67.36% |
| Carcinogenicity (trinary) | Non-required | 0.5849 | 58.49% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7765 | 77.65% |
| Skin irritation | - | 0.8905 | 89.05% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7324 | 73.24% |
| Micronuclear | + | 0.5666 | 56.66% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | III | 0.8034 | 80.34% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | - | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.8513 | 85.13% |
| Aromatase binding | - | 0.5599 | 55.99% |
| PPAR gamma | + | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.6469 | 64.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.57% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.18% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.30% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.76% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.85% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.73% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.69% | 97.21% |
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