4-Oxo-beta-apo-13-carotenone
| Internal ID | 9159f37a-3116-460f-a9bd-7d000a101995 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,4,4-trimethyl-3-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=O)C)/C |
| InChI | InChI=1S/C18H24O2/c1-13(7-6-8-14(2)19)9-10-16-15(3)17(20)11-12-18(16,4)5/h6-10H,11-12H2,1-5H3/b8-6+,10-9+,13-7+ |
| InChI Key | JKAIYKBBQFBZCO-HYPKMOEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24O2 |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 2,4,4-trimethyl-3-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-en-1-one |
| 2,4,4-trimethyl-3-((1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl)cyclohex-2-en-1-one |
| RefChem:100270 |
| CHEBI:216004 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8987 | 89.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6947 | 69.47% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7293 | 72.93% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | - | 0.8295 | 82.95% |
| P-glycoprotein substrate | - | 0.9119 | 91.19% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8534 | 85.34% |
| CYP2C9 inhibition | - | 0.8895 | 88.95% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.7931 | 79.31% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.8755 | 87.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5122 | 51.22% |
| Eye corrosion | - | 0.9353 | 93.53% |
| Eye irritation | - | 0.7822 | 78.22% |
| Skin irritation | + | 0.7313 | 73.13% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.9291 | 92.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4133 | 41.33% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5374 | 53.74% |
| skin sensitisation | + | 0.9287 | 92.87% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7369 | 73.69% |
| Acute Oral Toxicity (c) | III | 0.7281 | 72.81% |
| Estrogen receptor binding | + | 0.5562 | 55.62% |
| Androgen receptor binding | - | 0.6614 | 66.14% |
| Thyroid receptor binding | - | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | - | 0.5754 | 57.54% |
| Aromatase binding | + | 0.7010 | 70.10% |
| PPAR gamma | + | 0.5975 | 59.75% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9074 | 90.74% |
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 | 93.17% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.04% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.10% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.59% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 89.23% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.94% | 91.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.63% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.58% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.04% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15406689 |
| LOTUS | LTS0102865 |
| wikiData | Q105130097 |