Penitricin D
| Internal ID | f14340b4-610d-4a86-a805-a7e17ef6a7de |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 2-hydroxy-3-methylidenecyclopropan-1-one |
| SMILES (Canonical) | C=C1C(C1=O)O |
| SMILES (Isomeric) | C=C1C(C1=O)O |
| InChI | InChI=1S/C4H4O2/c1-2-3(5)4(2)6/h3,5H,1H2 |
| InChI Key | RWCLCTYWAIRJIL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C4H4O2 |
| Molecular Weight | 84.07 g/mol |
| Exact Mass | 84.021129366 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 2-hydroxy-3-methylidenecyclopropan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.6165 | 61.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6592 | 65.92% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.9702 | 97.02% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.9967 | 99.67% |
| CYP3A4 substrate | - | 0.7643 | 76.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.9353 | 93.53% |
| CYP2C9 inhibition | - | 0.9524 | 95.24% |
| CYP2C19 inhibition | - | 0.8491 | 84.91% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8329 | 83.29% |
| CYP2C8 inhibition | - | 0.9974 | 99.74% |
| CYP inhibitory promiscuity | - | 0.8648 | 86.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6028 | 60.28% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | + | 0.6828 | 68.28% |
| Eye irritation | + | 0.9879 | 98.79% |
| Skin irritation | + | 0.7590 | 75.90% |
| Skin corrosion | - | 0.6652 | 66.52% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8436 | 84.36% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.8304 | 83.04% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7083 | 70.83% |
| Acute Oral Toxicity (c) | II | 0.3932 | 39.32% |
| Estrogen receptor binding | - | 0.8400 | 84.00% |
| Androgen receptor binding | - | 0.8929 | 89.29% |
| Thyroid receptor binding | - | 0.8327 | 83.27% |
| Glucocorticoid receptor binding | - | 0.8225 | 82.25% |
| Aromatase binding | - | 0.8756 | 87.56% |
| PPAR gamma | - | 0.8144 | 81.44% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7075 | 70.75% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.48% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.16% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.40% | 98.95% |
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 | 10057442 |
| LOTUS | LTS0225882 |
| wikiData | Q77566746 |