3-[1,2-Dihydroxy-4-(methylideneamino)cyclopent-3-en-1-yl]prop-2-enoic acid
| Internal ID | c8dbc630-811e-46d9-966d-777143a78433 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 3-[1,2-dihydroxy-4-(methylideneamino)cyclopent-3-en-1-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO4/c1-10-6-4-7(11)9(14,5-6)3-2-8(12)13/h2-4,7,11,14H,1,5H2,(H,12,13) |
| InChI Key | YPKSIGANYKSZOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[1,2-Dihydroxy-4-(methylideneamino)cyclopent-3-en-1-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-12-dihydroxy-4-methylideneaminocyclopent-3-en-1-ylprop-2-enoic-acid.jpg "2D Structure of 3-[1,2-Dihydroxy-4-(methylideneamino)cyclopent-3-en-1-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8314 | 83.14% |
| Caco-2 | - | 0.7462 | 74.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6519 | 65.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9237 | 92.37% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.9300 | 93.00% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.8445 | 84.45% |
| CYP inhibitory promiscuity | - | 0.9613 | 96.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | + | 0.9225 | 92.25% |
| Skin irritation | - | 0.6616 | 66.16% |
| Skin corrosion | - | 0.8485 | 84.85% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8793 | 87.93% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5170 | 51.70% |
| skin sensitisation | - | 0.7082 | 70.82% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5927 | 59.27% |
| Acute Oral Toxicity (c) | III | 0.5414 | 54.14% |
| Estrogen receptor binding | - | 0.8314 | 83.14% |
| Androgen receptor binding | - | 0.6996 | 69.96% |
| Thyroid receptor binding | - | 0.7427 | 74.27% |
| Glucocorticoid receptor binding | + | 0.5469 | 54.69% |
| Aromatase binding | - | 0.6672 | 66.72% |
| PPAR gamma | - | 0.6794 | 67.94% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6770 | 67.70% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.06% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.94% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163018424 |
| LOTUS | LTS0198710 |
| wikiData | Q105351727 |