2-Cyclopentene-1-acetaldehyde, 2-formyl-4-hydroxy-3-methyl-alpha-methylene-, (1R-trans)-
| Internal ID | da92d00f-696e-466d-a6dc-2ed93fdabce7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O3/c1-6(4-11)8-3-10(13)7(2)9(8)5-12/h4-5,8,10,13H,1,3H2,2H3/t8-,10+/m1/s1 |
| InChI Key | HPPDWCXQOXACSB-SCZZXKLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 97856-19-4 |
| (3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde |
| 2-Cyclopentene-1-acetaldehyde, 2-formyl-4-hydroxy-3-methyl-alpha-methylene-, (1R-trans)- |
| (1R-trans)-2-Formyl-4-hydroxy-3-methyl-alpha-methylene-2-cyclopentene-1-acetaldehyde |
| DTXSID20243290 |
| AKOS032949055 |
| 2-Cyclopentene-1-acetaldehyde, 2-formyl-4-hydroxy-3-methyl--methylene-, (1R-trans)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5718 | 57.18% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein substrate | - | 0.9204 | 92.04% |
| CYP3A4 substrate | - | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.9409 | 94.09% |
| CYP2C9 inhibition | - | 0.9284 | 92.84% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8839 | 88.39% |
| CYP2C8 inhibition | - | 0.9442 | 94.42% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7644 | 76.44% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.8246 | 82.46% |
| Eye irritation | + | 0.7208 | 72.08% |
| Skin irritation | + | 0.6935 | 69.35% |
| Skin corrosion | - | 0.6064 | 60.64% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5764 | 57.64% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | + | 0.6570 | 65.70% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6393 | 63.93% |
| Estrogen receptor binding | - | 0.8567 | 85.67% |
| Androgen receptor binding | - | 0.6572 | 65.72% |
| Thyroid receptor binding | - | 0.7329 | 73.29% |
| Glucocorticoid receptor binding | - | 0.8392 | 83.92% |
| Aromatase binding | - | 0.8437 | 84.37% |
| PPAR gamma | - | 0.8393 | 83.93% |
| Honey bee toxicity | - | 0.8444 | 84.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8757 | 87.57% |
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 | 92.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.17% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3062370 |
| LOTUS | LTS0120976 |
| wikiData | Q76155959 |