Phomopsiketone B
| Internal ID | 6cc6dbea-9875-46fc-b9b2-128d7e58920a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O5/c1-2-3-9-12(16)10-6(5-17-9)7(13)4-8(14)11(10)15/h8-9,11-12,14-16H,2-5H2,1H3/t8-,9+,11-,12+/m0/s1 |
| InChI Key | PQSAQAWQBGVJOF-BSJXLVFVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O5 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3R,4S,5R,6S)-4,5,6-trihydroxy-3-propyl-1,3,4,5,6,7-hexahydroisochromen-8-one |
| RefChem:173389 |
| CHEBI:210875 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9122 | 91.22% |
| Caco-2 | - | 0.7701 | 77.01% |
| Blood Brain Barrier | - | 0.5491 | 54.91% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7411 | 74.11% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | - | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.7464 | 74.64% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.8349 | 83.49% |
| CYP1A2 inhibition | - | 0.7563 | 75.63% |
| CYP2C8 inhibition | - | 0.9673 | 96.73% |
| CYP inhibitory promiscuity | - | 0.8806 | 88.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | - | 0.6855 | 68.55% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6980 | 69.80% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5921 | 59.21% |
| skin sensitisation | - | 0.8382 | 83.82% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.5495 | 54.95% |
| Estrogen receptor binding | - | 0.5870 | 58.70% |
| Androgen receptor binding | - | 0.6454 | 64.54% |
| Thyroid receptor binding | - | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.7342 | 73.42% |
| Aromatase binding | - | 0.8947 | 89.47% |
| PPAR gamma | - | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 94.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.25% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.25% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.97% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.73% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.14% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.79% | 95.56% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.72% | 80.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132576834 |
| LOTUS | LTS0075272 |
| wikiData | Q105213410 |