Tsavoenone C
| Internal ID | 08da9b09-a18d-4724-a82b-8a48b71df9a5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H26O11/c1-10-7-15(29)19-22(17(10)25(34)36-5)39-28(24(19)33)23(32)11(2)8-16(30)27(28)9-14-12(3)18(26(35)37-6)20(31)13(4)21(14)38-27/h7-8,24,29,31,33H,9H2,1-6H3/t24-,27+,28+/m0/s1 |
| InChI Key | WNQPZCOQBBDUEV-HNPKZYAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26O11 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.6672 | 66.72% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5578 | 55.78% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8208 | 82.08% |
| OATP1B3 inhibitior | + | 0.8717 | 87.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7811 | 78.11% |
| P-glycoprotein inhibitior | + | 0.6948 | 69.48% |
| P-glycoprotein substrate | - | 0.5187 | 51.87% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.6526 | 65.26% |
| CYP2C9 inhibition | - | 0.6752 | 67.52% |
| CYP2C19 inhibition | - | 0.7648 | 76.48% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.6462 | 64.62% |
| CYP2C8 inhibition | + | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | + | 0.6125 | 61.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5736 | 57.36% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8599 | 85.99% |
| Skin irritation | - | 0.7101 | 71.01% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6008 | 60.08% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7683 | 76.83% |
| Acute Oral Toxicity (c) | I | 0.3573 | 35.73% |
| Estrogen receptor binding | + | 0.8262 | 82.62% |
| Androgen receptor binding | + | 0.7603 | 76.03% |
| Thyroid receptor binding | + | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | + | 0.7471 | 74.71% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.22% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.04% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.00% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.03% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.08% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.14% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.89% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.39% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684038 |
| LOTUS | LTS0147931 |
| wikiData | Q105309239 |