Cytosporone Q
| Internal ID | 5773f0bb-cb3a-41d4-b415-5ab544b77e9d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 4,5,6-trihydroxy-3-(7-hydroxyheptyl)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | C1=C2C(=C(C(=C1O)O)O)C(OC2=O)CCCCCCCO |
| SMILES (Isomeric) | C1=C2C(=C(C(=C1O)O)O)C(OC2=O)CCCCCCCO |
| InChI | InChI=1S/C15H20O6/c16-7-5-3-1-2-4-6-11-12-9(15(20)21-11)8-10(17)13(18)14(12)19/h8,11,16-19H,1-7H2 |
| InChI Key | HMTGHYSCVVCOHJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O6 |
| Molecular Weight | 296.31 g/mol |
| Exact Mass | 296.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8806 | 88.06% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6965 | 69.65% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.7685 | 76.85% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein substrate | - | 0.8869 | 88.69% |
| CYP3A4 substrate | - | 0.5243 | 52.43% |
| CYP2C9 substrate | - | 0.7838 | 78.38% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | - | 0.9135 | 91.35% |
| CYP2C19 inhibition | - | 0.8223 | 82.23% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7092 | 70.92% |
| CYP2C8 inhibition | - | 0.7252 | 72.52% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.5355 | 53.55% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6172 | 61.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4699 | 46.99% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5496 | 54.96% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6825 | 68.25% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.7893 | 78.93% |
| Thyroid receptor binding | + | 0.5706 | 57.06% |
| Glucocorticoid receptor binding | + | 0.7103 | 71.03% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6617 | 66.17% |
| Fish aquatic toxicity | + | 0.7955 | 79.55% |
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 | 98.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.94% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.77% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 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 | 101494444 |
| LOTUS | LTS0259023 |
| wikiData | Q75065750 |