1-(2-Acetyl-1-methylcyclopentyl)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-one
| Internal ID | 1dfa8459-2df4-4749-97c8-c8bd9798ccd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 1-(2-acetyl-1-methylcyclopentyl)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O3/c1-13(2)8-10-17(21)14(3)9-11-18(22)19(5)12-6-7-16(19)15(4)20/h8-9,16-17,21H,6-7,10-12H2,1-5H3 |
| InChI Key | USZGSZRSVRBCNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5274 | 52.74% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7441 | 74.41% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8961 | 89.61% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7124 | 71.24% |
| P-glycoprotein inhibitior | - | 0.7620 | 76.20% |
| P-glycoprotein substrate | - | 0.8528 | 85.28% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.8340 | 83.40% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8894 | 88.94% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.8515 | 85.15% |
| CYP2C8 inhibition | - | 0.8459 | 84.59% |
| CYP inhibitory promiscuity | - | 0.8438 | 84.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6556 | 65.56% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | + | 0.6590 | 65.90% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6277 | 62.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4762 | 47.62% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6201 | 62.01% |
| skin sensitisation | + | 0.7094 | 70.94% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6030 | 60.30% |
| Acute Oral Toxicity (c) | III | 0.6789 | 67.89% |
| Estrogen receptor binding | - | 0.5321 | 53.21% |
| Androgen receptor binding | - | 0.6524 | 65.24% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.5531 | 55.31% |
| Aromatase binding | - | 0.5544 | 55.44% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.30% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.42% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.89% | 98.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.79% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.51% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.67% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.88% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.34% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
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 | 72730599 |
| LOTUS | LTS0249785 |
| wikiData | Q105278618 |