Cytosporone S
| Internal ID | 81da6030-75dc-48fd-9a28-f419560b3691 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (1S)-7,8-dihydroxy-6-methoxy-1-pentyl-1,4-dihydroisochromen-3-one |
| SMILES (Canonical) | CCCCCC1C2=C(C(=C(C=C2CC(=O)O1)OC)O)O |
| SMILES (Isomeric) | CCCCC[C@H]1C2=C(C(=C(C=C2CC(=O)O1)OC)O)O |
| InChI | InChI=1S/C15H20O5/c1-3-4-5-6-10-13-9(8-12(16)20-10)7-11(19-2)14(17)15(13)18/h7,10,17-18H,3-6,8H2,1-2H3/t10-/m0/s1 |
| InChI Key | KIRBQTOWFFOBNA-JTQLQIEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8760 | 87.60% |
| Caco-2 | + | 0.7710 | 77.10% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5803 | 58.03% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | - | 0.8919 | 89.19% |
| P-glycoprotein substrate | - | 0.5434 | 54.34% |
| CYP3A4 substrate | + | 0.5440 | 54.40% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7443 | 74.43% |
| CYP3A4 inhibition | - | 0.7937 | 79.37% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.5490 | 54.90% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | + | 0.7076 | 70.76% |
| CYP2C8 inhibition | + | 0.4907 | 49.07% |
| CYP inhibitory promiscuity | - | 0.7944 | 79.44% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7469 | 74.69% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.5997 | 59.97% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5265 | 52.65% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8156 | 81.56% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7604 | 76.04% |
| Acute Oral Toxicity (c) | III | 0.4583 | 45.83% |
| Estrogen receptor binding | + | 0.6368 | 63.68% |
| Androgen receptor binding | + | 0.5744 | 57.44% |
| Thyroid receptor binding | - | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | + | 0.7648 | 76.48% |
| Aromatase binding | - | 0.6847 | 68.47% |
| PPAR gamma | + | 0.7279 | 72.79% |
| Honey bee toxicity | - | 0.9290 | 92.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6795 | 67.95% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 97.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.72% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.87% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.38% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.08% | 82.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.01% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.83% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.27% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.84% | 89.62% |
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 | 139584462 |
| LOTUS | LTS0088364 |
| wikiData | Q77369425 |