Liposidomycin M-(III)
| Internal ID | f478c606-3733-4a2e-9069-598a9cbe33a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H71N5O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(63-30(53)20-24(2)19-29(51)52)21-31(54)64-27-23-47(3)33(40(59)48(4)32(27)42(60)61)38(67-43-37(58)34(55)26(22-45)65-43)39-35(56)36(57)41(66-39)49-18-17-28(50)46-44(49)62/h17-18,24-27,32-39,41,43,55-58H,5-16,19-23,45H2,1-4H3,(H,51,52)(H,60,61)(H,46,50,62) |
| InChI Key | JOJGOQZCIUYMNK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H71N5O18 |
| Molecular Weight | 958.10 g/mol |
| Exact Mass | 957.47941043 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 27 |
| CHEBI:203467 |
| 2-[[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5798 | 57.98% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4799 | 47.99% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8561 | 85.61% |
| BSEP inhibitior | + | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.7694 | 76.94% |
| CYP3A4 substrate | + | 0.7249 | 72.49% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.6540 | 65.40% |
| CYP2C9 inhibition | - | 0.8304 | 83.04% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.8554 | 85.54% |
| CYP1A2 inhibition | - | 0.8614 | 86.14% |
| CYP2C8 inhibition | + | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | - | 0.9355 | 93.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8677 | 86.77% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.8399 | 83.99% |
| Androgen receptor binding | + | 0.7389 | 73.89% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7037 | 70.37% |
| Aromatase binding | + | 0.6220 | 62.20% |
| PPAR gamma | + | 0.7757 | 77.57% |
| Honey bee toxicity | - | 0.7413 | 74.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5660 | 56.60% |
| Fish aquatic toxicity | + | 0.6575 | 65.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.08% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.78% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.26% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.07% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.94% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.02% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.12% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.07% | 95.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.67% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.88% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.65% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.33% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.78% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.39% | 100.00% |
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 | 101249985 |
| LOTUS | LTS0122557 |
| wikiData | Q77377925 |