botrytisic acid B
| Internal ID | 0eae5695-b826-4269-94a9-cb460406e031 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2Z,4E)-3-methyl-5-(1,5,5-trimethyl-4,6-dioxocyclohex-2-en-1-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-10(9-12(17)18)5-7-15(4)8-6-11(16)14(2,3)13(15)19/h5-9H,1-4H3,(H,17,18)/b7-5+,10-9- |
| InChI Key | ADCHZDGXZCLAQL-MLMNYHKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.6620 | 66.20% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8688 | 86.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8412 | 84.12% |
| P-glycoprotein inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein substrate | - | 0.8761 | 87.61% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | - | 0.9165 | 91.65% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.9575 | 95.75% |
| CYP2C8 inhibition | - | 0.9027 | 90.27% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6284 | 62.84% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.8868 | 88.68% |
| Eye irritation | - | 0.8465 | 84.65% |
| Skin irritation | + | 0.6193 | 61.93% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7323 | 73.23% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6360 | 63.60% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5396 | 53.96% |
| Acute Oral Toxicity (c) | II | 0.4603 | 46.03% |
| Estrogen receptor binding | + | 0.5541 | 55.41% |
| Androgen receptor binding | - | 0.5631 | 56.31% |
| Thyroid receptor binding | - | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | - | 0.7221 | 72.21% |
| Aromatase binding | + | 0.6411 | 64.11% |
| PPAR gamma | - | 0.5548 | 55.48% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 93.74% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 90.93% | 91.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.57% | 90.17% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.96% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.59% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.41% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.09% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.75% | 95.50% |
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 | 139587637 |
| LOTUS | LTS0196839 |
| wikiData | Q77570951 |