(+)-3,4-Anhydroshikimic acid methyl este
| Internal ID | 7968bdc7-31e7-44d1-b6a4-93939ce63702 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | methyl (1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c1-11-8(10)4-2-5(9)7-6(3-4)12-7/h3,5-7,9H,2H2,1H3/t5-,6-,7+/m1/s1 |
| InChI Key | LHPOIQVOXOVXFQ-QYNIQEEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 90866-43-6 |
| 2-Chlorotetrafluoropropanoylfluoride |
| 78844-86-7 |
| DTXSID80320854 |
| AKOS006314746 |
| NSC-365447 |
| (+)-3,4-Anhydroshikimic acid methyl este |
| SHIKIMIC ACID,4, ANHYDRO-, METHYL ESTER |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.6275 | 62.75% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5571 | 55.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9719 | 97.19% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.9400 | 94.00% |
| CYP2C19 inhibition | - | 0.6962 | 69.62% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.8791 | 87.91% |
| CYP2C8 inhibition | - | 0.9259 | 92.59% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8678 | 86.78% |
| Carcinogenicity (trinary) | Non-required | 0.5157 | 51.57% |
| Eye corrosion | - | 0.9266 | 92.66% |
| Eye irritation | - | 0.5862 | 58.62% |
| Skin irritation | - | 0.5828 | 58.28% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6867 | 68.67% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6683 | 66.83% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5752 | 57.52% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5462 | 54.62% |
| Acute Oral Toxicity (c) | III | 0.4263 | 42.63% |
| Estrogen receptor binding | - | 0.8993 | 89.93% |
| Androgen receptor binding | - | 0.8709 | 87.09% |
| Thyroid receptor binding | - | 0.7521 | 75.21% |
| Glucocorticoid receptor binding | - | 0.8154 | 81.54% |
| Aromatase binding | - | 0.9180 | 91.80% |
| PPAR gamma | - | 0.8427 | 84.27% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6781 | 67.81% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.83% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.39% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.37% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.88% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.32% | 94.45% |
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 | 339336 |
| LOTUS | LTS0200918 |
| wikiData | Q77517114 |