Dihydromevinolin
| Internal ID | 8a21456f-bac3-457a-95d4-b918044d55da |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,3S,4aR,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,23,25H,5,8-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21-,23+/m0/s1 |
| InChI Key | IFIFFBWHLKGTMO-LDIGTXGYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| Lovastatin EP Impurity E |
| 77517-29-4 |
| [(1S,3S,4aR,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate |
| 4a,5-Dihydromevinolin |
| W53N9X64FM |
| UNII-W53N9X64FM |
| SCHEMBL5597812 |
| DTXSID00998716 |
| Butanoic acid, 2-methyl-, 1,2,3,4,4a,7,8,8a-octahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha(R*),3alpha,4aalpha,7beta,8beta(2S*,4S*),8abeta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.5891 | 58.91% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.4523 | 45.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8036 | 80.36% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein inhibitior | + | 0.7629 | 76.29% |
| P-glycoprotein substrate | - | 0.5279 | 52.79% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | + | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.8714 | 87.14% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.9061 | 90.61% |
| CYP2C8 inhibition | + | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7636 | 76.36% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9424 | 94.24% |
| Skin irritation | - | 0.5314 | 53.14% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8248 | 82.48% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.8226 | 82.26% |
| skin sensitisation | - | 0.8847 | 88.47% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7472 | 74.72% |
| Acute Oral Toxicity (c) | III | 0.5416 | 54.16% |
| Estrogen receptor binding | + | 0.8796 | 87.96% |
| Androgen receptor binding | + | 0.6678 | 66.78% |
| Thyroid receptor binding | - | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.7173 | 71.73% |
| PPAR gamma | - | 0.5121 | 51.21% |
| Honey bee toxicity | - | 0.7689 | 76.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.95% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.47% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.46% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.39% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.47% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.44% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.01% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
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 | 196514 |
| LOTUS | LTS0111268 |
| wikiData | Q76084749 |