Malyngolide dimer
| Internal ID | c650e508-a4ec-418a-9f5b-5acef95f1384 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione |
| SMILES (Canonical) | CCCCCCCCCC1(CCC(C(=O)OC(CCC(C(=O)O1)C)(CCCCCCCCC)CO)C)CO |
| SMILES (Isomeric) | CCCCCCCCC[C@]1(CC[C@H](C(=O)O[C@](CC[C@H](C(=O)O1)C)(CCCCCCCCC)CO)C)CO |
| InChI | InChI=1S/C32H60O6/c1-5-7-9-11-13-15-17-21-31(25-33)23-19-27(3)30(36)38-32(26-34,24-20-28(4)29(35)37-31)22-18-16-14-12-10-8-6-2/h27-28,33-34H,5-26H2,1-4H3/t27-,28-,31+,32+/m1/s1 |
| InChI Key | YUKFGKYWDWLMAR-CKROWEISSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H60O6 |
| Molecular Weight | 540.80 g/mol |
| Exact Mass | 540.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| DTXSID501334023 |
| (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-di(nonyl)-1,7-dioxacyclododecane-2,8-dione |
| RefChem:925252 |
| DTXCID401763433 |
| CHEMBL1094284 |
| CHEBI:210964 |
| (3R,6S,9R,12S)-6,12-bis(hydroxymethyl)-3,9-dimethyl-6,12-dinonyl-1,7-dioxacyclododecane-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8611 | 86.11% |
| Caco-2 | - | 0.6917 | 69.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8196 | 81.96% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6410 | 64.10% |
| P-glycoprotein inhibitior | - | 0.4623 | 46.23% |
| 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 | + | 0.5115 | 51.15% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8512 | 85.12% |
| CYP2C8 inhibition | - | 0.8961 | 89.61% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.6723 | 67.23% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.9137 | 91.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5138 | 51.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5049 | 50.49% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5116 | 51.16% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6991 | 69.91% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.6257 | 62.57% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | - | 0.5364 | 53.64% |
| Glucocorticoid receptor binding | - | 0.5060 | 50.60% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9766 | 97.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7304 | 73.04% |
| Fish aquatic toxicity | + | 0.8637 | 86.37% |
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!
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| PubChem | 46211780 |
| LOTUS | LTS0224154 |
| wikiData | Q105363292 |