beta,psi-Caroten-4-one
| Internal ID | bdf7b182-e980-48f8-bcd6-9c52982a8f8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C |
| InChI | InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ |
| InChI Key | BRKQDNOGSHYATK-HNNISBQLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C40H54O |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 11.95 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| 4-Keto-gamma-carotene/ Keto-gamma-carotene |
| Keto-gamma-carotene |
| SCHEMBL1055717 |
| LMPR01070171 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.7525 | 75.25% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5079 | 50.79% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.6906 | 69.06% |
| OATP1B3 inhibitior | + | 0.8734 | 87.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9974 | 99.74% |
| P-glycoprotein inhibitior | + | 0.8666 | 86.66% |
| P-glycoprotein substrate | - | 0.8126 | 81.26% |
| CYP3A4 substrate | + | 0.6486 | 64.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8870 | 88.70% |
| CYP2C9 inhibition | - | 0.9056 | 90.56% |
| CYP2C19 inhibition | - | 0.8738 | 87.38% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.7836 | 78.36% |
| CYP inhibitory promiscuity | - | 0.7530 | 75.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5042 | 50.42% |
| Eye corrosion | - | 0.8851 | 88.51% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | + | 0.8181 | 81.81% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9093 | 90.93% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5050 | 50.50% |
| skin sensitisation | + | 0.9517 | 95.17% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.8123 | 81.23% |
| Estrogen receptor binding | + | 0.8646 | 86.46% |
| Androgen receptor binding | + | 0.7298 | 72.98% |
| Thyroid receptor binding | + | 0.7707 | 77.07% |
| Glucocorticoid receptor binding | + | 0.6415 | 64.15% |
| Aromatase binding | - | 0.7188 | 71.88% |
| PPAR gamma | + | 0.7375 | 73.75% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8931 | 89.31% |
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 | 95.66% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.00% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.39% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.81% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.67% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.21% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.32% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.49% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.16% | 89.34% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.34% | 91.67% |
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 | 16061281 |
| LOTUS | LTS0184448 |
| wikiData | Q104944876 |