Monacolin O
| Internal ID | c2152fca-f220-47bf-af37-3c0b7c53a5bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (3S,5S)-7-[(1R,2R,5R,6R,8S,8aR)-5-hydroxy-2,6-dimethyl-8-(2-methylbutanoyloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O8/c1-6-13(2)25(31)33-21-9-14(3)24(30)19-12-20(28)15(4)18(23(19)21)8-7-16(26)10-17(27)11-22(29)32-5/h12-18,21,23-24,26-27,30H,6-11H2,1-5H3/t13?,14-,15-,16+,17+,18+,21+,23-,24-/m1/s1 |
| InChI Key | YGYWCCFAWCDWKW-HGRHQEBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O8 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.6076 | 60.76% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8342 | 83.42% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7319 | 73.19% |
| P-glycoprotein inhibitior | - | 0.5959 | 59.59% |
| P-glycoprotein substrate | + | 0.8075 | 80.75% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | + | 0.5682 | 56.82% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.8332 | 83.32% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8675 | 86.75% |
| CYP2C8 inhibition | - | 0.8237 | 82.37% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | - | 0.5959 | 59.59% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4151 | 41.51% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | II | 0.3564 | 35.64% |
| Estrogen receptor binding | + | 0.6643 | 66.43% |
| Androgen receptor binding | + | 0.8180 | 81.80% |
| Thyroid receptor binding | - | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.6422 | 64.22% |
| Aromatase binding | - | 0.6433 | 64.33% |
| PPAR gamma | - | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.76% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.62% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.69% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.88% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.64% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.97% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.99% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.78% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.37% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
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 | 139583837 |
| LOTUS | LTS0249939 |
| wikiData | Q75068026 |