Citridone A
| Internal ID | a3739790-0213-40d6-b5dc-c28e37699800 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1 |
| InChI Key | XFLJBHHWXWWOOI-SMNXXWJPSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C19H19NO2 |
| Molecular Weight | 293.40 g/mol |
| Exact Mass | 293.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2R,3S,6R)-3,4,6-Trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one |
| (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo(6.4.0.02,6)dodeca-1(8),4,9-trien-12-one |
| RefChem:126555 |
| Citridione A |
| CHEBI:200803 |
| (5aR,8S,8aR)-5a,7,8-trimethyl-4-phenyl-8,8a-dihydrocyclopenta[[?]:[?]]furo[[?]]pyridin-1-ol |
| 8H-Cyclopenta[4,5]furo[3,2-c]pyridin-1-ol, 5a,8a-dihydro-5a,7,8-trimethyl-4-phenyl-, (5aR,8S,8aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7759 | 77.59% |
| Blood Brain Barrier | + | 0.9379 | 93.79% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7204 | 72.04% |
| P-glycoprotein inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein substrate | - | 0.7123 | 71.23% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | + | 0.5073 | 50.73% |
| CYP2C9 inhibition | + | 0.7924 | 79.24% |
| CYP2C19 inhibition | + | 0.7307 | 73.07% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | + | 0.8631 | 86.31% |
| CYP2C8 inhibition | - | 0.5802 | 58.02% |
| CYP inhibitory promiscuity | + | 0.8115 | 81.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4244 | 42.44% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | - | 0.8307 | 83.07% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7357 | 73.57% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7622 | 76.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6212 | 62.12% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.8792 | 87.92% |
| Androgen receptor binding | + | 0.7630 | 76.30% |
| Thyroid receptor binding | + | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.7582 | 75.82% |
| Aromatase binding | + | 0.8680 | 86.80% |
| PPAR gamma | + | 0.5581 | 55.81% |
| Honey bee toxicity | - | 0.8162 | 81.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8721 | 87.21% |
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 | 96.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.84% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.26% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.07% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.17% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.78% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.69% | 96.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.49% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.94% | 90.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.48% | 89.44% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.14% | 91.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.06% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11415143 |
| LOTUS | LTS0252247 |
| wikiData | Q77280125 |