Fomajorin S
| Internal ID | d5dcdbdd-5b22-445f-85a2-d31c819548cb |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 9-hydroxy-5,7-dimethyl-1-oxo-6,8-dihydrocyclopenta[g]isochromene-7-carboxylic acid |
| SMILES (Canonical) | CC1=C2C=COC(=O)C2=C(C3=C1CC(C3)(C)C(=O)O)O |
| SMILES (Isomeric) | CC1=C2C=COC(=O)C2=C(C3=C1CC(C3)(C)C(=O)O)O |
| InChI | InChI=1S/C15H14O5/c1-7-8-3-4-20-13(17)11(8)12(16)10-6-15(2,14(18)19)5-9(7)10/h3-4,16H,5-6H2,1-2H3,(H,18,19) |
| InChI Key | JDTSHTTWWXZSGK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 85533-02-4 |
| 9-hydroxy-5,7-dimethyl-1-oxo-6,8-dihydrocyclopenta[g]isochromene-7-carboxylic acid |
| Cyclopenta(g)-2-benzopyran-7-carboxylic acid, 1,6,7,8-tetrahydro-9-hydroxy-5,7-dimethyl-1-oxo-, (-)- |
| DTXSID901006088 |
| 9-Hydroxy-5,7-dimethyl-1-oxo-1,6,7,8-tetrahydroindeno[5,6-c]pyran-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | + | 0.6927 | 69.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7390 | 73.90% |
| OATP2B1 inhibitior | - | 0.5748 | 57.48% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7933 | 79.33% |
| P-glycoprotein inhibitior | - | 0.9653 | 96.53% |
| P-glycoprotein substrate | - | 0.7752 | 77.52% |
| CYP3A4 substrate | + | 0.5165 | 51.65% |
| CYP2C9 substrate | + | 0.6781 | 67.81% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.6389 | 63.89% |
| CYP2C19 inhibition | - | 0.8436 | 84.36% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | + | 0.5481 | 54.81% |
| CYP2C8 inhibition | - | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.6979 | 69.79% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5588 | 55.88% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6637 | 66.37% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6766 | 67.66% |
| Acute Oral Toxicity (c) | III | 0.4115 | 41.15% |
| Estrogen receptor binding | - | 0.5253 | 52.53% |
| Androgen receptor binding | + | 0.6200 | 62.00% |
| Thyroid receptor binding | - | 0.7703 | 77.03% |
| Glucocorticoid receptor binding | + | 0.5817 | 58.17% |
| Aromatase binding | - | 0.5213 | 52.13% |
| PPAR gamma | + | 0.7000 | 70.00% |
| Honey bee toxicity | - | 0.9493 | 94.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.22% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.37% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.74% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.00% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.70% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.64% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.12% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
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 | 5748790 |
| LOTUS | LTS0194138 |
| wikiData | Q75067609 |