4,5-Dihydroxy-2-propenylcyclopent-2-enone
| Internal ID | 60f14174-9d1b-46d2-bfe4-e7818f3ed8e5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | (5S)-4,5-dihydroxy-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one |
| SMILES (Canonical) | CC=CC1=CC(C(C1=O)O)O |
| SMILES (Isomeric) | C/C=C/C1=CC([C@@H](C1=O)O)O |
| InChI | InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,6,8-9,11H,1H3/b3-2+/t6?,8-/m0/s1 |
| InChI Key | ZAGNSSSEBATPLU-GIEUBMODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5979 | 59.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7641 | 76.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | - | 0.9722 | 97.22% |
| P-glycoprotein substrate | - | 0.9609 | 96.09% |
| CYP3A4 substrate | - | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.8836 | 88.36% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7049 | 70.49% |
| CYP2C8 inhibition | - | 0.9839 | 98.39% |
| CYP inhibitory promiscuity | - | 0.7839 | 78.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.5123 | 51.23% |
| Eye corrosion | - | 0.6320 | 63.20% |
| Eye irritation | + | 0.8694 | 86.94% |
| Skin irritation | + | 0.6925 | 69.25% |
| Skin corrosion | + | 0.6312 | 63.12% |
| Ames mutagenesis | - | 0.6337 | 63.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8411 | 84.11% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | + | 0.5765 | 57.65% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7050 | 70.50% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | - | 0.9203 | 92.03% |
| Androgen receptor binding | - | 0.8317 | 83.17% |
| Thyroid receptor binding | - | 0.7735 | 77.35% |
| Glucocorticoid receptor binding | - | 0.8842 | 88.42% |
| Aromatase binding | - | 0.9412 | 94.12% |
| PPAR gamma | - | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7139 | 71.39% |
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 | 89.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.77% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
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 | 131236897 |
| LOTUS | LTS0176761 |
| wikiData | Q77562571 |