Cephalanone B
| Internal ID | 835880c1-edd4-4d7b-b5b8-16d615e4af0a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 2-[(3R)-3-carboxybut-1-enoxy]-6-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19ClO8/c1-10(20(25)26)7-8-30-14-6-4-5-12(15(14)21(27)28)18(24)16-13(23)9-11(2)17(22)19(16)29-3/h4-10,23H,1-3H3,(H,25,26)(H,27,28)/t10-/m1/s1 |
| InChI Key | YQNKIXXARYJTMX-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H19ClO8 |
| Molecular Weight | 434.80 g/mol |
| Exact Mass | 434.0768453 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.5812 | 58.12% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | - | 0.2254 | 22.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8831 | 88.31% |
| P-glycoprotein inhibitior | - | 0.4289 | 42.89% |
| P-glycoprotein substrate | - | 0.7652 | 76.52% |
| CYP3A4 substrate | + | 0.5811 | 58.11% |
| CYP2C9 substrate | - | 0.6261 | 62.61% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.6394 | 63.94% |
| CYP2C19 inhibition | - | 0.6150 | 61.50% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.5891 | 58.91% |
| Carcinogenicity (trinary) | Danger | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6041 | 60.41% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7178 | 71.78% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.8374 | 83.74% |
| Androgen receptor binding | + | 0.6107 | 61.07% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.7315 | 73.15% |
| Aromatase binding | - | 0.5389 | 53.89% |
| PPAR gamma | + | 0.6224 | 62.24% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7427 | 74.27% |
| 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 |
|---|---|---|---|---|
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.47% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.40% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.38% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.12% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.10% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.90% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.54% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.21% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.54% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.06% | 97.21% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.81% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.61% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
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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| There are no matching plants. |
| PubChem | 139586843 |
| LOTUS | LTS0237952 |
| wikiData | Q77515817 |