Frondosin C
| Internal ID | 87570352-1124-434b-9bf3-ec0127bd4a45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (10S,13S)-13-hydroxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),14,17-tetraen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O2/c1-13-6-7-17-15(5-4-9-20(17,2)3)19-16(13)12-21(23)10-8-14(22)11-18(19)21/h8,10-11,13,23H,4-7,9,12H2,1-3H3/t13-,21+/m0/s1 |
| InChI Key | GJURQIFLIZOXFV-YEJXKQKISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H26O2 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (10S,13S)-13-Hydroxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),14,17-tetraen-16-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8464 | 84.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9809 | 98.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein inhibitior | - | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.7767 | 77.67% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | - | 0.7882 | 78.82% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8795 | 87.95% |
| CYP2C8 inhibition | - | 0.6064 | 60.64% |
| CYP inhibitory promiscuity | - | 0.9062 | 90.62% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5243 | 52.43% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | + | 0.5845 | 58.45% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.6449 | 64.49% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6607 | 66.07% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5713 | 57.13% |
| skin sensitisation | + | 0.5895 | 58.95% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7104 | 71.04% |
| Acute Oral Toxicity (c) | III | 0.7380 | 73.80% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.7594 | 75.94% |
| Glucocorticoid receptor binding | + | 0.8994 | 89.94% |
| Aromatase binding | + | 0.5360 | 53.60% |
| PPAR gamma | + | 0.7941 | 79.41% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 97.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.66% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.19% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.94% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.34% | 89.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.33% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.52% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.36% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.36% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.83% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.96% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.22% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.67% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10244897 |
| LOTUS | LTS0197817 |
| wikiData | Q105009562 |