Mekongensine
| Internal ID | 83e9e4bc-f59c-4d52-853b-21db0b0811ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-15,19,20,22,23-pentaacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1 |
| InChI Key | ZOOHSIOMIRBBDY-DLKMHDBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H51NO20 |
| Molecular Weight | 925.90 g/mol |
| Exact Mass | 925.30044302 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEBI:69752 |
| CHEMBL1813068 |
| Q27138094 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8766 | 87.66% |
| Caco-2 | - | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6200 | 62.00% |
| OATP2B1 inhibitior | - | 0.5865 | 58.65% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9923 | 99.23% |
| P-glycoprotein inhibitior | + | 0.8313 | 83.13% |
| P-glycoprotein substrate | + | 0.6891 | 68.91% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.7636 | 76.36% |
| CYP2C19 inhibition | - | 0.7663 | 76.63% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.6664 | 66.64% |
| CYP2C8 inhibition | + | 0.8242 | 82.42% |
| CYP inhibitory promiscuity | - | 0.7114 | 71.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6763 | 67.63% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5306 | 53.06% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7369 | 73.69% |
| Acute Oral Toxicity (c) | III | 0.5474 | 54.74% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.7537 | 75.37% |
| Thyroid receptor binding | + | 0.6558 | 65.58% |
| Glucocorticoid receptor binding | + | 0.7755 | 77.55% |
| Aromatase binding | + | 0.6439 | 64.39% |
| PPAR gamma | + | 0.7832 | 78.32% |
| Honey bee toxicity | - | 0.7329 | 73.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8119 | 81.19% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.26% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.42% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.31% | 81.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.75% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.28% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.41% | 94.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.19% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 88.07% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.82% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.20% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.08% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.91% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.63% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.41% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.39% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.27% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.86% | 96.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.26% | 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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| There are no matching plants. |
| PubChem | 56669673 |
| LOTUS | LTS0228459 |
| wikiData | Q27138094 |