Cercosporene A
| Internal ID | 1ffe3a1c-606a-4409-af03-f31cbb670053 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-10(2)15-18(25)17(24)13-7-12-11(9-21)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3/t14-,19-,20+/m1/s1 |
| InChI Key | KHEZYAOQSJJFOU-XMCHAPAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione |
| (3aR,5aR,7R)-2,7-dihydroxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo(g)azulene-1,8-dione |
| RefChem:124481 |
| CHEMBL3234408 |
| CHEBI:207767 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7505 | 75.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8044 | 80.44% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8368 | 83.68% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6081 | 60.81% |
| BSEP inhibitior | - | 0.5481 | 54.81% |
| P-glycoprotein inhibitior | - | 0.8172 | 81.72% |
| P-glycoprotein substrate | - | 0.5956 | 59.56% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.8298 | 82.98% |
| CYP2C9 inhibition | - | 0.7193 | 71.93% |
| CYP2C19 inhibition | - | 0.9117 | 91.17% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8645 | 86.45% |
| CYP2C8 inhibition | - | 0.8505 | 85.05% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6537 | 65.37% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8177 | 81.77% |
| Skin irritation | + | 0.6355 | 63.55% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5552 | 55.52% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6274 | 62.74% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | + | 0.6588 | 65.88% |
| Androgen receptor binding | - | 0.5530 | 55.30% |
| Thyroid receptor binding | + | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.6544 | 65.44% |
| Aromatase binding | + | 0.5461 | 54.61% |
| PPAR gamma | + | 0.6799 | 67.99% |
| Honey bee toxicity | - | 0.8489 | 84.89% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.93% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.63% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.56% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.14% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.95% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.89% | 96.38% |
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 | 90670419 |
| LOTUS | LTS0261074 |
| wikiData | Q105141106 |