Fluostatin B
| Internal ID | d73c051c-0892-4fa8-8b69-492d18cb858a |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | 1,2,6,7-tetrahydroxy-3-methyl-2,3-dihydro-1H-benzo[a]fluorene-4,11-dione |
| SMILES (Canonical) | CC1C(C(C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O)O |
| SMILES (Isomeric) | CC1C(C(C2=C3C(=C(C=C2C1=O)O)C4=C(C3=O)C=CC=C4O)O)O |
| InChI | InChI=1S/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3 |
| InChI Key | PLKATXVLQJQTSA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H14O6 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 158906-40-2 |
| CHEMBL5193133 |
| 1,2,6,7-tetrahydroxy-3-methyl-2,3-dihydro-1H-benzo[a]fluorene-4,11-dione |
| 2,3-Dihydro-3-methyl-1,2,6,7-tetrahydroxy-1H-benzo(a)fluorene-4,11-dione |
| 1H-Benzo(a)fluorene-4,11-dione, 2,3-dihydro-3-methyl-1,2,6,7-tetrahydroxy- |
| SCHEMBL20997465 |
| DTXSID60936018 |
| BDBM50595286 |
| 1H-Benzo[a]fluorene-4,11-dione, 2,3-dihydro-1,2,6,7-tetrahydroxy-3-methyl- (9CI) |
| 2,3-Dihydro-3-methyl-1,2,6,7-tetrahydroxy-1H-benzo(a)fluorene-4,11-dio ne |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6546 | 65.46% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8349 | 83.49% |
| OATP2B1 inhibitior | - | 0.6972 | 69.72% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8284 | 82.84% |
| P-glycoprotein inhibitior | - | 0.8848 | 88.48% |
| P-glycoprotein substrate | - | 0.7579 | 75.79% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8133 | 81.33% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | + | 0.6861 | 68.61% |
| CYP2C19 inhibition | - | 0.8324 | 83.24% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.9404 | 94.04% |
| CYP2C8 inhibition | - | 0.8344 | 83.44% |
| CYP inhibitory promiscuity | - | 0.7941 | 79.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8875 | 88.75% |
| Carcinogenicity (trinary) | Warning | 0.5093 | 50.93% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.5297 | 52.97% |
| Skin irritation | + | 0.6905 | 69.05% |
| Skin corrosion | - | 0.8096 | 80.96% |
| Ames mutagenesis | + | 0.8646 | 86.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7951 | 79.51% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6702 | 67.02% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.5471 | 54.71% |
| Estrogen receptor binding | + | 0.5397 | 53.97% |
| Androgen receptor binding | - | 0.5302 | 53.02% |
| Thyroid receptor binding | - | 0.6814 | 68.14% |
| Glucocorticoid receptor binding | + | 0.6497 | 64.97% |
| Aromatase binding | - | 0.7030 | 70.30% |
| PPAR gamma | + | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.8774 | 87.74% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 98.52% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.95% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.40% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.57% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.74% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.47% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.95% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.70% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.62% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.53% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.99% | 93.40% |
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 | 3074517 |
| LOTUS | LTS0090813 |
| wikiData | Q82912138 |