Fluostatin I
| Internal ID | 1624cd22-55b2-4eb1-8634-c6534d3cdac1 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | [(1R,2R,3R)-2,6,7-trihydroxy-3-methyl-4,11-dioxo-2,3-dihydro-1H-benzo[a]fluoren-1-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1C(C(C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)OC(=O)C(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)OC(=O)C(C)C)O |
| InChI | InChI=1S/C22H20O7/c1-8(2)22(28)29-21-15-11(18(25)9(3)19(21)26)7-13(24)16-14-10(20(27)17(15)16)5-4-6-12(14)23/h4-9,19,21,23-24,26H,1-3H3/t9-,19+,21+/m0/s1 |
| InChI Key | ZWZDPCODGBCKJZ-VRPSQQPASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL2164977 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | - | 0.5644 | 56.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8595 | 85.95% |
| OATP2B1 inhibitior | - | 0.7116 | 71.16% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | - | 0.4397 | 43.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5864 | 58.64% |
| P-glycoprotein inhibitior | - | 0.5072 | 50.72% |
| P-glycoprotein substrate | - | 0.6281 | 62.81% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.9450 | 94.50% |
| CYP2C9 inhibition | + | 0.6307 | 63.07% |
| CYP2C19 inhibition | - | 0.8409 | 84.09% |
| CYP2D6 inhibition | - | 0.9021 | 90.21% |
| CYP1A2 inhibition | + | 0.7352 | 73.52% |
| CYP2C8 inhibition | - | 0.7422 | 74.22% |
| CYP inhibitory promiscuity | - | 0.7421 | 74.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9175 | 91.75% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.6878 | 68.78% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4917 | 49.17% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8732 | 87.32% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5167 | 51.67% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.5982 | 59.82% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | + | 0.5681 | 56.81% |
| Aromatase binding | - | 0.7610 | 76.10% |
| PPAR gamma | + | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.78% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.14% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.80% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.10% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.32% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.62% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.85% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.11% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.44% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.36% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.31% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
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 | 71462304 |
| LOTUS | LTS0024937 |
| wikiData | Q77506521 |