(2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid
| Internal ID | 3810f177-e63f-4824-a753-85171b512fc6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | (2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,25,29-30H,6-7H2,1-5H3,(H,32,33)/t12-,24-/m0/s1 |
| InChI Key | KSWPDJNHLSRGKZ-MCFWBGNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H25NO10 |
| Molecular Weight | 487.50 g/mol |
| Exact Mass | 487.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| CHEBI:212489 |
| (2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzouran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid |
![2D Structure of (2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2db379a0-85c7-11ee-a262-51e88ef7689b.jpg "2D Structure of (2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-5-methoxy-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | - | 0.7375 | 73.75% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6550 | 65.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4071 | 40.71% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein substrate | - | 0.5599 | 55.99% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.7612 | 76.12% |
| CYP2C9 inhibition | - | 0.6454 | 64.54% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | + | 0.5068 | 50.68% |
| CYP2C8 inhibition | - | 0.5615 | 56.15% |
| CYP inhibitory promiscuity | + | 0.6534 | 65.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4356 | 43.56% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8902 | 89.02% |
| Skin irritation | - | 0.7497 | 74.97% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5707 | 57.07% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7779 | 77.79% |
| Acute Oral Toxicity (c) | III | 0.4342 | 43.42% |
| Estrogen receptor binding | + | 0.7347 | 73.47% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | + | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | + | 0.6934 | 69.34% |
| Aromatase binding | + | 0.6868 | 68.68% |
| PPAR gamma | + | 0.5790 | 57.90% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9270 | 92.70% |
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 | 99.55% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.55% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.76% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.10% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.16% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.62% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.81% | 99.15% |
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 | 101865652 |
| LOTUS | LTS0218496 |
| wikiData | Q77494506 |