Malyngolide
| Internal ID | fd175db1-2dac-47c0-9cb7-267380df0ffe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,6S)-6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1 |
| InChI Key | OEXPVULGTKWKEH-ZBFHGGJFSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C16H30O3 |
| Molecular Weight | 270.41 g/mol |
| Exact Mass | 270.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 71582-80-4 |
| (3R,6S)-6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one |
| (-)-malyngolide |
| malingolide |
| CHEMBL475070 |
| SCHEMBL10802270 |
| DTXSID80221812 |
| CHEBI:189316 |
| 2H-Pyran-2-one, tetrahydro-6-(hydroxymethyl)-3-methyl-6-nonyl-, (3R-trans)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | + | 0.7053 | 70.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8733 | 87.33% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6410 | 64.10% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.7865 | 78.65% |
| CYP3A4 substrate | + | 0.5157 | 51.57% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | - | 0.7752 | 77.52% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.8327 | 83.27% |
| CYP2C8 inhibition | - | 0.8961 | 89.61% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | + | 0.5892 | 58.92% |
| Skin irritation | - | 0.7954 | 79.54% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.9137 | 91.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5960 | 59.60% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5049 | 50.49% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6697 | 66.97% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6991 | 69.91% |
| Acute Oral Toxicity (c) | III | 0.6548 | 65.48% |
| Estrogen receptor binding | - | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.5546 | 55.46% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.5825 | 58.25% |
| Aromatase binding | - | 0.6905 | 69.05% |
| PPAR gamma | - | 0.6539 | 65.39% |
| Honey bee toxicity | - | 0.9766 | 97.66% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7304 | 73.04% |
| Fish aquatic toxicity | + | 0.7997 | 79.97% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 99.06% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.90% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.39% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.22% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.99% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.77% | 92.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.52% | 92.86% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.29% | 90.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.07% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.52% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.38% | 96.00% |
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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| PubChem | 155655 |
| LOTUS | LTS0161283 |
| wikiData | Q83099801 |