Cercosporene D
| Internal ID | 586dea7b-5bfb-4f81-b2ea-e60b74d54ed1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-11(9-21)13-8-15(23)17-18-16-12(10-24-18)14(22)4-5-19(16,2)6-7-20(13,17)3/h11,13,17-18,21H,4-10H2,1-3H3/t11-,13-,17-,18+,19+,20-/m1/s1 |
| InChI Key | ANRAXLRJQHJXCL-WVJPDEFNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (1R,2S,5R,6R,9R)-5-[(2S)-1-hydroxypropan-2-yl]-6,9-dimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione |
| (1R,2S,5R,6R,9R)-5-((2S)-1-hydroxypropan-2-yl)-6,9-dimethyl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-13(16)-ene-3,12-dione |
| RefChem:124484 |
| CHEMBL3234411 |
| CHEBI:226533 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.8473 | 84.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7264 | 72.64% |
| OATP2B1 inhibitior | - | 0.8648 | 86.48% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | + | 0.7351 | 73.51% |
| BSEP inhibitior | - | 0.5088 | 50.88% |
| P-glycoprotein inhibitior | - | 0.6425 | 64.25% |
| P-glycoprotein substrate | - | 0.6980 | 69.80% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.7624 | 76.24% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8879 | 88.79% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.6771 | 67.71% |
| CYP2C8 inhibition | - | 0.8383 | 83.83% |
| CYP inhibitory promiscuity | - | 0.9203 | 92.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5172 | 51.72% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | + | 0.5052 | 50.52% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4732 | 47.32% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5294 | 52.94% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6699 | 66.99% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | + | 0.6742 | 67.42% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.5847 | 58.47% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | - | 0.5079 | 50.79% |
| PPAR gamma | - | 0.5528 | 55.28% |
| Honey bee toxicity | - | 0.7730 | 77.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.74% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.05% | 95.71% |
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 | 90670422 |
| LOTUS | LTS0164977 |
| wikiData | Q77512101 |