Viniferone B
| Internal ID | 5a5678bd-1319-472b-8589-f8ad48092434 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-[(2S)-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid |
| SMILES (Canonical) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)OC3CC(=O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)O[C@H]3CC(=O)O)O |
| InChI | InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12+,15-/m1/s1 |
| InChI Key | KUJDOUXXVFFHCT-IFUGULHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O8 |
| Molecular Weight | 322.27 g/mol |
| Exact Mass | 322.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.7674 | 76.74% |
| OATP1B3 inhibitior | + | 0.8741 | 87.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7392 | 73.92% |
| P-glycoprotein inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein substrate | - | 0.7700 | 77.00% |
| CYP3A4 substrate | + | 0.5150 | 51.50% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.7486 | 74.86% |
| CYP2C9 inhibition | + | 0.5530 | 55.30% |
| CYP2C19 inhibition | - | 0.7853 | 78.53% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.6948 | 69.48% |
| CYP inhibitory promiscuity | - | 0.5932 | 59.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4472 | 44.72% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.6024 | 60.24% |
| Skin irritation | - | 0.6618 | 66.18% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4355 | 43.55% |
| Micronuclear | + | 0.7818 | 78.18% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.6869 | 68.69% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6995 | 69.95% |
| Acute Oral Toxicity (c) | II | 0.3378 | 33.78% |
| Estrogen receptor binding | + | 0.6992 | 69.92% |
| Androgen receptor binding | + | 0.5953 | 59.53% |
| Thyroid receptor binding | - | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.7015 | 70.15% |
| Aromatase binding | + | 0.5351 | 53.51% |
| PPAR gamma | + | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.9185 | 91.85% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.32% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.91% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.28% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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