3,4-Dihydroxy-2-[[5-hydroxy-5-methyl-2-(6-methylhepta-2,5-dien-2-yl)cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
| Internal ID | c57e16fd-cce5-417b-a1e5-6a89b16b6386 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,4-dihydroxy-2-[[5-hydroxy-5-methyl-2-(6-methylhepta-2,5-dien-2-yl)cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)15-10-11-21(4,25)17(15)12-16-18(22)8-9-19(23)20(16)24/h6-7,10,17,19,23-25H,5,8-9,11-12H2,1-4H3 |
| InChI Key | WMTFXMUALXFFOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,4-Dihydroxy-2-[[5-hydroxy-5-methyl-2-(6-methylhepta-2,5-dien-2-yl)cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca715140-84dd-11ee-83c9-5d6991cca9d6.jpg "2D Structure of 3,4-Dihydroxy-2-[[5-hydroxy-5-methyl-2-(6-methylhepta-2,5-dien-2-yl)cyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.6229 | 62.29% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8239 | 82.39% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6040 | 60.40% |
| P-glycoprotein inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein substrate | - | 0.7420 | 74.20% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8809 | 88.09% |
| CYP2C9 inhibition | - | 0.7920 | 79.20% |
| CYP2C19 inhibition | - | 0.7292 | 72.92% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | - | 0.7325 | 73.25% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | + | 0.5861 | 58.61% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6324 | 63.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6976 | 69.76% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.5983 | 59.83% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6686 | 66.86% |
| Acute Oral Toxicity (c) | I | 0.4155 | 41.55% |
| Estrogen receptor binding | + | 0.6696 | 66.96% |
| Androgen receptor binding | - | 0.5760 | 57.60% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.8437 | 84.37% |
| Aromatase binding | - | 0.5282 | 52.82% |
| PPAR gamma | + | 0.7405 | 74.05% |
| Honey bee toxicity | - | 0.8258 | 82.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.13% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.38% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.09% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.30% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.25% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.96% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.97% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049608 |
| LOTUS | LTS0239589 |
| wikiData | Q105308833 |