Verbenachalcone
| Internal ID | 07177e8d-5fd3-4cca-b7f4-af9bfd26ee04 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 1-(2,4-dihydroxyphenyl)-3-[3-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-methoxyphenoxy]-4-hydroxyphenyl]propan-1-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O |
| InChI | InChI=1S/C31H28O9/c1-39-31-15-19(3-11-25(35)23-9-7-21(33)17-28(23)38)5-13-29(31)40-30-14-18(4-12-26(30)36)2-10-24(34)22-8-6-20(32)16-27(22)37/h4-9,12-17,32-33,36-38H,2-3,10-11H2,1H3 |
| InChI Key | IBCUKCLBAVTGLY-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C31H28O9 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| RefChem:193971 |
| 4,2',4',2''',4'''-pentahydroxy-3''-methoxy-3-O-4''-tetrahydrobichalcone |
| 351340-16-4 |
| CHEMBL519611 |
| 1-(2,4-dihydroxyphenyl)-3-[3-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-methoxyphenoxy]-4-hydroxyphenyl]propan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8159 | 81.59% |
| Caco-2 | - | 0.8523 | 85.23% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8491 | 84.91% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9176 | 91.76% |
| P-glycoprotein inhibitior | + | 0.8551 | 85.51% |
| P-glycoprotein substrate | - | 0.5954 | 59.54% |
| CYP3A4 substrate | + | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.5821 | 58.21% |
| CYP2C9 inhibition | + | 0.8156 | 81.56% |
| CYP2C19 inhibition | + | 0.7672 | 76.72% |
| CYP2D6 inhibition | - | 0.6611 | 66.11% |
| CYP1A2 inhibition | + | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.9292 | 92.92% |
| CYP inhibitory promiscuity | - | 0.5052 | 50.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7987 | 79.87% |
| Carcinogenicity (trinary) | Non-required | 0.7249 | 72.49% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.7336 | 73.36% |
| Skin corrosion | - | 0.8433 | 84.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | - | 0.5523 | 55.23% |
| Hepatotoxicity | - | 0.7949 | 79.49% |
| skin sensitisation | - | 0.9018 | 90.18% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7232 | 72.32% |
| Acute Oral Toxicity (c) | III | 0.7793 | 77.93% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.8197 | 81.97% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.8269 | 82.69% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.7055 | 70.55% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.8689 | 86.89% |
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 | 97.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.85% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.07% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.78% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.16% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.78% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.56% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.50% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.44% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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