(6E)-9'-apo-rhodoxanthinone
| Internal ID | abe621c7-4de1-4cb3-a10e-3e61a4b4f95b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E)-3,7,12-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenylidene]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20H,21H2,1-7H3/b12-8+,13-9+,15-10+,17-11+,22-14+,23-16+,24-18+,28-19- |
| InChI Key | ICIRHPDWFNPSHC-YPEVDNORSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O2 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.4909 | 49.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9948 | 99.48% |
| P-glycoprotein inhibitior | + | 0.7900 | 79.00% |
| P-glycoprotein substrate | - | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.5964 | 59.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8010 | 80.10% |
| CYP2C9 inhibition | - | 0.8583 | 85.83% |
| CYP2C19 inhibition | - | 0.7326 | 73.26% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | - | 0.8814 | 88.14% |
| CYP inhibitory promiscuity | - | 0.8097 | 80.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6573 | 65.73% |
| Carcinogenicity (trinary) | Warning | 0.4726 | 47.26% |
| Eye corrosion | - | 0.8345 | 83.45% |
| Eye irritation | - | 0.8853 | 88.53% |
| Skin irritation | - | 0.5269 | 52.69% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.6191 | 61.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9368 | 93.68% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5720 | 57.20% |
| skin sensitisation | + | 0.9601 | 96.01% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6666 | 66.66% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | + | 0.8662 | 86.62% |
| Androgen receptor binding | + | 0.5436 | 54.36% |
| Thyroid receptor binding | + | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | + | 0.7327 | 73.27% |
| Aromatase binding | + | 0.6581 | 65.81% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.9187 | 91.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8949 | 89.49% |
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 | 95.94% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.30% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.34% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.30% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.15% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.14% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.65% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132516121 |
| LOTUS | LTS0023407 |
| wikiData | Q105111013 |