(E)-6-[5-[(2,3-dihydroxy-6-oxocyclohexen-1-yl)methyl]-4-hydroxy-4-methylcyclopenten-1-yl]-2-methylhept-2-enal
| Internal ID | 5285107b-4422-4357-9c81-51dfaf8887bc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-6-[5-[(2,3-dihydroxy-6-oxocyclohexen-1-yl)methyl]-4-hydroxy-4-methylcyclopenten-1-yl]-2-methylhept-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5,9,12,14,17,19,24-26H,4,6-8,10-11H2,1-3H3/b13-5+ |
| InChI Key | MPYCUUXQTXNDNA-WLRTZDKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E)-6-[5-[(2,3-dihydroxy-6-oxocyclohexen-1-yl)methyl]-4-hydroxy-4-methylcyclopenten-1-yl]-2-methylhept-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/a3216900-86bb-11ee-b7ef-e5a623ae7bb8.jpg "2D Structure of (E)-6-[5-[(2,3-dihydroxy-6-oxocyclohexen-1-yl)methyl]-4-hydroxy-4-methylcyclopenten-1-yl]-2-methylhept-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | + | 0.5838 | 58.38% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8258 | 82.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.6687 | 66.87% |
| P-glycoprotein inhibitior | - | 0.7515 | 75.15% |
| P-glycoprotein substrate | - | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.6475 | 64.75% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8289 | 82.89% |
| CYP2C9 inhibition | - | 0.8637 | 86.37% |
| CYP2C19 inhibition | - | 0.7467 | 74.67% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.9049 | 90.49% |
| CYP2C8 inhibition | - | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5974 | 59.74% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5144 | 51.44% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.7433 | 74.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | III | 0.3112 | 31.12% |
| Estrogen receptor binding | + | 0.7271 | 72.71% |
| Androgen receptor binding | - | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.8898 | 88.98% |
| Aromatase binding | + | 0.5961 | 59.61% |
| PPAR gamma | + | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 98.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.65% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.97% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.71% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.84% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.37% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.44% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.37% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.04% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.27% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.08% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.36% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.92% | 90.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.30% | 94.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.06% | 93.40% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.01% | 97.47% |
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 | 101935250 |
| LOTUS | LTS0038522 |
| wikiData | Q105169819 |