3-Hydroxy-2-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-4-methoxycyclohex-2-en-1-one
| Internal ID | 1108fe2b-0cb8-48b0-9412-4652fbfd8aa1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-2-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-4-methoxycyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14(2)7-6-8-15(3)16-11-12-22(4,25)18(16)13-17-19(23)9-10-20(26-5)21(17)24/h7-8,16,18,20,24-25H,6,9-13H2,1-5H3 |
| InChI Key | ZRDWEYCXEQUWGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-4-methoxycyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/97aa1480-85a1-11ee-97ee-f979a7b6ec9e.jpg "2D Structure of 3-Hydroxy-2-[[2-hydroxy-2-methyl-5-(6-methylhepta-2,5-dien-2-yl)cyclopentyl]methyl]-4-methoxycyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6546 | 65.46% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8325 | 83.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.8910 | 89.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | - | 0.7349 | 73.49% |
| P-glycoprotein inhibitior | - | 0.6263 | 62.63% |
| P-glycoprotein substrate | - | 0.7542 | 75.42% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.8876 | 88.76% |
| CYP2C9 inhibition | - | 0.6325 | 63.25% |
| CYP2C19 inhibition | - | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8317 | 83.17% |
| CYP2C8 inhibition | - | 0.6049 | 60.49% |
| CYP inhibitory promiscuity | - | 0.8915 | 89.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | + | 0.5058 | 50.58% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5849 | 58.49% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5215 | 52.15% |
| skin sensitisation | - | 0.6876 | 68.76% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | I | 0.3004 | 30.04% |
| Estrogen receptor binding | + | 0.6648 | 66.48% |
| Androgen receptor binding | + | 0.5219 | 52.19% |
| Thyroid receptor binding | + | 0.6142 | 61.42% |
| Glucocorticoid receptor binding | + | 0.7314 | 73.14% |
| Aromatase binding | - | 0.6694 | 66.94% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.7970 | 79.70% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5883 | 58.83% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.22% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.14% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.94% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.13% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.50% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.02% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.49% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.35% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.05% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856411 |
| LOTUS | LTS0001728 |
| wikiData | Q104202712 |