1050-Da MAA
| Internal ID | 329367ba-443c-44b6-8e5a-fd890916e339 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 5-[[5-[4-carboxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butyl]imino-3-[[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methoxycyclohexen-1-yl]amino]-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H70N4O24/c1-67-35-23(46-8-4-6-21(39(60)61)48-25-12-43(64,18-51)14-27(53)36(25)68-2)10-45(66,20-71-42-38(33(58)32(57)30(16-50)72-42)73-41-34(59)31(56)29(55)17-70-41)11-24(35)47-9-5-7-22(40(62)63)49-26-13-44(65,19-52)15-28(54)37(26)69-3/h10,21-22,29-35,38,41-42,46,48-52,55-59,64-66H,4-9,11-20H2,1-3H3,(H,60,61)(H,62,63) |
| InChI Key | LXAQAGJUMPYUSR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C45H70N4O24 |
| Molecular Weight | 1051.00 g/mol |
| Exact Mass | 1050.43799911 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | -6.40 |
| Atomic LogP (AlogP) | -6.13 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 26 |
| DTXSID301046541 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9781 | 97.81% |
| Caco-2 | - | 0.8595 | 85.95% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6429 | 64.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8390 | 83.90% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7828 | 78.28% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | + | 0.7534 | 75.34% |
| CYP3A4 substrate | + | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.9408 | 94.08% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.8714 | 87.14% |
| CYP2D6 inhibition | - | 0.8955 | 89.55% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.6745 | 67.45% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.5401 | 54.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6618 | 66.18% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7165 | 71.65% |
| skin sensitisation | - | 0.8064 | 80.64% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | + | 0.6498 | 64.98% |
| Aromatase binding | + | 0.6576 | 65.76% |
| PPAR gamma | + | 0.7624 | 76.24% |
| Honey bee toxicity | - | 0.6687 | 66.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5739 | 57.39% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.74% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 90.34% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.46% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.98% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.51% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.32% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.10% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.48% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.28% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.02% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.50% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.83% | 97.36% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.09% | 97.14% |
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 | 146683908 |
| LOTUS | LTS0270216 |
| wikiData | Q105158720 |