Muqubilone
| Internal ID | 634ae7ed-5f01-454a-8f1a-b78fc1f31f7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CCC(OO1)(C)CCC=C(C)CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC[C@](OO1)(C)CC/C=C(\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O |
| InChI | InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24+/m1/s1 |
| InChI Key | UCWHHFGTUDDROG-DNKDVBPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H40O6 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEBI:66415 |
| Q27134972 |
| (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8993 | 89.93% |
| Caco-2 | - | 0.5739 | 57.39% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7648 | 76.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.8962 | 89.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8471 | 84.71% |
| P-glycoprotein inhibitior | - | 0.4346 | 43.46% |
| P-glycoprotein substrate | - | 0.6164 | 61.64% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.6914 | 69.14% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.7470 | 74.70% |
| CYP2C8 inhibition | - | 0.5856 | 58.56% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9639 | 96.39% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.5661 | 56.61% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5621 | 56.21% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.6249 | 62.49% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.5153 | 51.53% |
| Estrogen receptor binding | + | 0.5848 | 58.48% |
| Androgen receptor binding | - | 0.6069 | 60.69% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | + | 0.5560 | 55.60% |
| Aromatase binding | + | 0.5342 | 53.42% |
| PPAR gamma | + | 0.5433 | 54.33% |
| Honey bee toxicity | - | 0.8555 | 85.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 95.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.27% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.30% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.90% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.54% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.47% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.39% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.68% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.01% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21776156 |
| LOTUS | LTS0194926 |
| wikiData | Q27134972 |