Monacolin J
| Internal ID | 99eac5a6-104a-49b6-a019-0b660bfee44b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1 |
| InChI Key | ZDFOBOYQVYMVCW-IRUSZSJRSA-N |
| Popularity | 27 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 79952-42-4 |
| Lovastatin Diol Lactone |
| Antibiotic MB 530A |
| P5IQ0SI56N |
| UNII-P5IQ0SI56N |
| monakolin j |
| 6(R)-[2-(8(S)-Hydroxy]-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydro-1(S)-naphthyl]ethyl-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one |
| monacolin J lactone |
| Antibiotic MB 530A;Lovastatin diol lactone |
| SCHEMBL1820283 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.6476 | 64.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6088 | 60.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7122 | 71.22% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8849 | 88.49% |
| BSEP inhibitior | - | 0.5900 | 59.00% |
| P-glycoprotein inhibitior | - | 0.7257 | 72.57% |
| P-glycoprotein substrate | + | 0.7082 | 70.82% |
| CYP3A4 substrate | + | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 0.8964 | 89.64% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | + | 0.7007 | 70.07% |
| CYP2C9 inhibition | - | 0.9560 | 95.60% |
| CYP2C19 inhibition | - | 0.9292 | 92.92% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.7226 | 72.26% |
| CYP2C8 inhibition | + | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.8799 | 87.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4463 | 44.63% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6699 | 66.99% |
| Acute Oral Toxicity (c) | III | 0.4196 | 41.96% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | - | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | - | 0.5961 | 59.61% |
| Aromatase binding | - | 0.6267 | 62.67% |
| PPAR gamma | - | 0.6926 | 69.26% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 95.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.27% | 86.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.22% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
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 | 9905162 |
| LOTUS | LTS0157123 |
| wikiData | Q15720548 |