Monakaocinol
| Internal ID | 3d9e9bc7-4e82-47fd-b47f-4fc750bd8bbc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,3aS,9aS)-3-[(1R)-1-hydroxyoctyl]-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18-20,24H,4,6-9,11,13-14H2,1-3H3/b10-5+/t18-,19+,20+,23-/m0/s1 |
| InChI Key | BZAWNFITIBUUFL-SWHOUQABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.5268 | 52.68% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8626 | 86.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5614 | 56.14% |
| BSEP inhibitior | + | 0.8232 | 82.32% |
| P-glycoprotein inhibitior | + | 0.6302 | 63.02% |
| P-glycoprotein substrate | + | 0.6306 | 63.06% |
| CYP3A4 substrate | + | 0.6273 | 62.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.5064 | 50.64% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9167 | 91.67% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.9319 | 93.19% |
| CYP2C8 inhibition | - | 0.6267 | 62.67% |
| CYP inhibitory promiscuity | - | 0.9284 | 92.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4668 | 46.68% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | + | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3978 | 39.78% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.9193 | 91.93% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5585 | 55.85% |
| Acute Oral Toxicity (c) | III | 0.6113 | 61.13% |
| Estrogen receptor binding | + | 0.7603 | 76.03% |
| Androgen receptor binding | + | 0.7710 | 77.10% |
| Thyroid receptor binding | - | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8544 | 85.44% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | - | 0.5670 | 56.70% |
| Honey bee toxicity | - | 0.8420 | 84.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6437 | 64.37% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.63% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.71% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.12% | 92.86% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.78% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.16% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.32% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.68% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.54% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.61% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.22% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.14% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.72% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.45% | 97.79% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.70% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.62% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.05% | 92.50% |
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 | 146683285 |
| LOTUS | LTS0082043 |
| wikiData | Q104950333 |