Pyrazolofluostatin C
| Internal ID | eea0ebe3-149b-4766-89c6-6c657db40308 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | (16S,17R,18R)-8,11,17,18-tetrahydroxy-16-methyl-13,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1,4(9),5,7,10,12,15(19)-heptaen-3-one |
| SMILES (Canonical) | CC1C(C(C2=C3C(=C(C4=NNC1=C24)O)C5=C(C3=O)C=CC=C5O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C2=C3C(=C(C4=NNC1=C24)O)C5=C(C3=O)C=CC=C5O)O)O |
| InChI | InChI=1S/C18H14N2O5/c1-5-13-12-11(18(25)15(5)22)10-9(17(24)14(12)20-19-13)8-6(16(10)23)3-2-4-7(8)21/h2-5,15,18,21-22,24-25H,1H3,(H,19,20)/t5-,15+,18+/m0/s1 |
| InChI Key | TUQCSNGUZSFMMS-XWHICQIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14N2O5 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | - | 0.7622 | 76.22% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7051 | 70.51% |
| OATP2B1 inhibitior | - | 0.7030 | 70.30% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | - | 0.8077 | 80.77% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.5935 | 59.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8241 | 82.41% |
| CYP3A4 inhibition | - | 0.6836 | 68.36% |
| CYP2C9 inhibition | + | 0.5297 | 52.97% |
| CYP2C19 inhibition | - | 0.5233 | 52.33% |
| CYP2D6 inhibition | - | 0.7634 | 76.34% |
| CYP1A2 inhibition | + | 0.9122 | 91.22% |
| CYP2C8 inhibition | - | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | + | 0.6932 | 69.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.5370 | 53.70% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8191 | 81.91% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5940 | 59.40% |
| Acute Oral Toxicity (c) | III | 0.6258 | 62.58% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6036 | 60.36% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | + | 0.6997 | 69.97% |
| PPAR gamma | + | 0.5631 | 56.31% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7865 | 78.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.08% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 94.54% | 91.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.00% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.79% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.12% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.21% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.27% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.06% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.98% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.53% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.39% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.59% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.05% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
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 | 137273321 |
| LOTUS | LTS0050569 |
| wikiData | Q105264946 |