(5R)-2-(hydroxymethyl)-5-[(2S)-6-methyl-1-oxohept-5-en-2-yl]cyclopentene-1-carbaldehyde
| Internal ID | 57bba69d-e8c6-4e6c-9da0-40691490c481 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5R)-2-(hydroxymethyl)-5-[(2S)-6-methyl-1-oxohept-5-en-2-yl]cyclopentene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-11(2)4-3-5-12(8-16)14-7-6-13(9-17)15(14)10-18/h4,8,10,12,14,17H,3,5-7,9H2,1-2H3/t12-,14-/m1/s1 |
| InChI Key | MBBBNCXSSLRAAA-TZMCWYRMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (5R)-2-(hydroxymethyl)-5-[(2S)-6-methyl-1-oxohept-5-en-2-yl]cyclopentene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5r-2-hydroxymethyl-5-2s-6-methyl-1-oxohept-5-en-2-ylcyclopentene-1-carbaldehyde.jpg "2D Structure of (5R)-2-(hydroxymethyl)-5-[(2S)-6-methyl-1-oxohept-5-en-2-yl]cyclopentene-1-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6653 | 66.53% |
| Blood Brain Barrier | + | 0.7355 | 73.55% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5652 | 56.52% |
| BSEP inhibitior | - | 0.6332 | 63.32% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.6898 | 68.98% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | - | 0.7564 | 75.64% |
| CYP2C8 inhibition | - | 0.9551 | 95.51% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7950 | 79.50% |
| Carcinogenicity (trinary) | Non-required | 0.6949 | 69.49% |
| Eye corrosion | - | 0.8947 | 89.47% |
| Eye irritation | - | 0.8571 | 85.71% |
| Skin irritation | - | 0.6302 | 63.02% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6346 | 63.46% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.6915 | 69.15% |
| Estrogen receptor binding | - | 0.8218 | 82.18% |
| Androgen receptor binding | - | 0.6539 | 65.39% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.5579 | 55.79% |
| Aromatase binding | - | 0.8439 | 84.39% |
| PPAR gamma | + | 0.6196 | 61.96% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.13% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.09% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.33% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162870463 |
| LOTUS | LTS0204255 |
| wikiData | Q105160630 |