Lactothamnolic acid
| Internal ID | 69e1483c-a477-49ca-acfb-93c9ff61b2c5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | 3-[(6-formyl-5,7-dihydroxy-1-oxo-3H-2-benzofuran-4-yl)oxycarbonyl]-2-hydroxy-6-methoxy-4-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O11/c1-6-3-9(28-2)12(17(24)25)15(23)10(6)19(27)30-16-8-5-29-18(26)11(8)13(21)7(4-20)14(16)22/h3-4,21-23H,5H2,1-2H3,(H,24,25) |
| InChI Key | ITQXVPRAMWEUFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14O11 |
| Molecular Weight | 418.30 g/mol |
| Exact Mass | 418.05361126 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 3-((6-formyl-5,7-dihydroxy-1-oxo-3H-2-benzofuran-4-yl)oxycarbonyl)-2-hydroxy-6-methoxy-4-methylbenzoic acid |
| 3-[(6-formyl-5,7-dihydroxy-1-oxo-3H-2-benzofuran-4-yl)oxycarbonyl]-2-hydroxy-6-methoxy-4-methylbenzoic acid |
| RefChem:152095 |
| CHEBI:217088 |
| 3-[(6-ormyl-5,7-dihydroxy-1-oxo-3H-2-benzouran-4-yl)oxycarbonyl]-2-hydroxy-6-methoxy-4-methylbenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8824 | 88.24% |
| Caco-2 | - | 0.7496 | 74.96% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6722 | 67.22% |
| OATP2B1 inhibitior | - | 0.7061 | 70.61% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.8753 | 87.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6872 | 68.72% |
| P-glycoprotein inhibitior | - | 0.7252 | 72.52% |
| P-glycoprotein substrate | - | 0.7927 | 79.27% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | + | 0.7703 | 77.03% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.6470 | 64.70% |
| CYP2C9 inhibition | + | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.5608 | 56.08% |
| CYP2D6 inhibition | - | 0.7675 | 76.75% |
| CYP1A2 inhibition | - | 0.5241 | 52.41% |
| CYP2C8 inhibition | + | 0.6208 | 62.08% |
| CYP inhibitory promiscuity | + | 0.7145 | 71.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.5837 | 58.37% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.5838 | 58.38% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4616 | 46.16% |
| Micronuclear | + | 0.7874 | 78.74% |
| Hepatotoxicity | + | 0.8551 | 85.51% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5143 | 51.43% |
| Acute Oral Toxicity (c) | III | 0.4958 | 49.58% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.5720 | 57.20% |
| Thyroid receptor binding | - | 0.7009 | 70.09% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5333 | 53.33% |
| PPAR gamma | + | 0.5279 | 52.79% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.14% | 98.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.90% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.77% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.10% | 93.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.94% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.43% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.12% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.09% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.04% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.75% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.99% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.40% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.16% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100997975 |
| LOTUS | LTS0230995 |
| wikiData | Q77500186 |