Coprinolone
| Internal ID | 78746f84-cbf6-46b1-ac88-04456487c5ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2S,5S,6R,8S,10S,13S)-13-hydroxy-2,6,10-trimethyl-12-oxatetracyclo[8.2.1.01,8.02,5]tridecan-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-8-9-4-5-14(9,3)15-10(11(8)16)6-13(2,7-18-15)12(15)17/h8-10,12,17H,4-7H2,1-3H3/t8-,9+,10-,12+,13+,14+,15+/m1/s1 |
| InChI Key | HJHQWOOXJACSNY-DLSXRBOOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7834 | 78.34% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7072 | 70.72% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5352 | 53.52% |
| BSEP inhibitior | - | 0.8075 | 80.75% |
| P-glycoprotein inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein substrate | - | 0.8810 | 88.10% |
| CYP3A4 substrate | + | 0.6265 | 62.65% |
| CYP2C9 substrate | + | 0.5590 | 55.90% |
| CYP2D6 substrate | - | 0.7850 | 78.50% |
| CYP3A4 inhibition | - | 0.8214 | 82.14% |
| CYP2C9 inhibition | - | 0.6711 | 67.11% |
| CYP2C19 inhibition | - | 0.7241 | 72.41% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.5499 | 54.99% |
| CYP2C8 inhibition | - | 0.8932 | 89.32% |
| CYP inhibitory promiscuity | - | 0.9277 | 92.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5514 | 55.14% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.7829 | 78.29% |
| Skin irritation | - | 0.6492 | 64.92% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8301 | 83.01% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7113 | 71.13% |
| Acute Oral Toxicity (c) | III | 0.5206 | 52.06% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.6638 | 66.38% |
| Thyroid receptor binding | + | 0.6135 | 61.35% |
| Glucocorticoid receptor binding | + | 0.5686 | 56.86% |
| Aromatase binding | - | 0.5939 | 59.39% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8434 | 84.34% |
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 | 93.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.12% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.10% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.24% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.01% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.01% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
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 | 14081200 |
| LOTUS | LTS0149186 |
| wikiData | Q105029260 |