Tensidol B
| Internal ID | c6d0ace5-8640-4cb0-8415-57b8273c5228 |
| Taxonomy | Organoheterocyclic compounds > Furopyrroles |
| IUPAC Name | 4-(6-benzyl-3-hydroxyfuro[2,3-b]pyrrol-4-yl)oxy-2-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17NO6/c1-11(18(22)23)7-15(21)25-14-9-19(8-12-5-3-2-4-6-12)17-16(14)13(20)10-24-17/h2-6,9-11,20H,7-8H2,1H3,(H,22,23) |
| InChI Key | LDZBUYXPAQBTQJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H17NO6 |
| Molecular Weight | 343.30 g/mol |
| Exact Mass | 343.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 4-((6-benzyl-3-hydroxy-6H-furo(2,3-b)pyrrol-4-yl)oxy)-2-methyl-4-oxobutanoic acid |
| 4-(6-benzyl-3-hydroxyfuro(2,3-b)pyrrol-4-yl)oxy-2-methyl-4-oxobutanoic acid |
| 4-(6-benzyl-3-hydroxyfuro[2,3-b]pyrrol-4-yl)oxy-2-methyl-4-oxobutanoic acid |
| 4-[(6-benzyl-3-hydroxy-6H-furo[2,3-b]pyrrol-4-yl)oxy]-2-methyl-4-oxobutanoic acid |
| RefChem:187862 |
| SCHEMBL29459755 |
| Q27133306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8124 | 81.24% |
| Caco-2 | - | 0.6278 | 62.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5620 | 56.20% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | + | 0.6021 | 60.21% |
| P-glycoprotein inhibitior | - | 0.7206 | 72.06% |
| P-glycoprotein substrate | - | 0.8379 | 83.79% |
| CYP3A4 substrate | + | 0.5223 | 52.23% |
| CYP2C9 substrate | + | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.9541 | 95.41% |
| CYP2C9 inhibition | - | 0.8468 | 84.68% |
| CYP2C19 inhibition | - | 0.6190 | 61.90% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.8085 | 80.85% |
| CYP2C8 inhibition | - | 0.6938 | 69.38% |
| CYP inhibitory promiscuity | - | 0.7859 | 78.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4778 | 47.78% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8727 | 87.27% |
| Skin irritation | - | 0.8087 | 80.87% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6293 | 62.93% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7212 | 72.12% |
| Nephrotoxicity | + | 0.4522 | 45.22% |
| Acute Oral Toxicity (c) | III | 0.7266 | 72.66% |
| Estrogen receptor binding | + | 0.6932 | 69.32% |
| Androgen receptor binding | + | 0.6243 | 62.43% |
| Thyroid receptor binding | - | 0.5098 | 50.98% |
| Glucocorticoid receptor binding | + | 0.6807 | 68.07% |
| Aromatase binding | + | 0.6544 | 65.44% |
| PPAR gamma | + | 0.7652 | 76.52% |
| Honey bee toxicity | - | 0.7522 | 75.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5496 | 54.96% |
| Fish aquatic toxicity | - | 0.3791 | 37.91% |
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 | 97.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.25% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.09% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.12% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.22% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.40% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.62% | 90.00% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 81.67% | 92.17% |
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 | 16084768 |
| LOTUS | LTS0039351 |
| wikiData | Q27133306 |