Mangrovlide A
| Internal ID | 0096e042-425c-4abb-9482-1377bd9b8239 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O8/c1-19-11(15)5-9-6-13(17)22-14(18)10(3-4-21-8-9)7-12(16)20-2/h9-10H,3-8H2,1-2H3 |
| InChI Key | MCPQSWSJBAOZSJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O8 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetate |
| methyl 2-(8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl)acetate |
| Methyl 2-(8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl)acetic acid |
| Methyl 2-[8-(2-methoxy-2-oxoethyl)-2,10-dioxo-1,6-dioxecan-3-yl]acetic acid |
| RefChem:155657 |
| SCHEMBL29427498 |
| CHEBI:206621 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | + | 0.5805 | 58.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7222 | 72.22% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein inhibitior | - | 0.8609 | 86.09% |
| P-glycoprotein substrate | - | 0.7563 | 75.63% |
| CYP3A4 substrate | + | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.9268 | 92.68% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.8699 | 86.99% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | - | 0.7421 | 74.21% |
| CYP inhibitory promiscuity | - | 0.9812 | 98.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.8601 | 86.01% |
| Eye irritation | - | 0.5056 | 50.56% |
| Skin irritation | - | 0.8667 | 86.67% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5081 | 50.81% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5569 | 55.69% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7275 | 72.75% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6689 | 66.89% |
| Acute Oral Toxicity (c) | III | 0.7258 | 72.58% |
| Estrogen receptor binding | + | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.5675 | 56.75% |
| Thyroid receptor binding | - | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | - | 0.5470 | 54.70% |
| Aromatase binding | - | 0.7883 | 78.83% |
| PPAR gamma | - | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.7727 | 77.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7417 | 74.17% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.65% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.39% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.94% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682709 |
| LOTUS | LTS0004333 |
| wikiData | Q105161365 |