Smtp-3
| Internal ID | 1767cd8c-2a8d-4322-ade6-e46b196e43a6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Serine and derivatives |
| IUPAC Name | 2-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H35NO7/c1-15(2)7-5-8-16(3)9-6-10-26(4)22(30)12-18-21(29)11-17-19(23(18)34-26)13-27(24(17)31)20(14-28)25(32)33/h7,9,11,20,22,28-30H,5-6,8,10,12-14H2,1-4H3,(H,32,33)/b16-9+ |
| InChI Key | BWPFIDWJPVFHKS-CXUHLZMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H35NO7 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 2-[2-[(3E)-4,8-Dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-hydroxypropanoic acid |
| 2-(2-((3E)-4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano(2,3-e)isoindol-8-yl)-3-hydroxypropanoic acid |
| RefChem:183427 |
| SMTP 3 |
| 221161-84-8 |
| SCHEMBL29425557 |
| CHEBI:205830 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8873 | 88.73% |
| Caco-2 | - | 0.7424 | 74.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5119 | 51.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7777 | 77.77% |
| P-glycoprotein inhibitior | - | 0.4317 | 43.17% |
| P-glycoprotein substrate | - | 0.5112 | 51.12% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.7873 | 78.73% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.8727 | 87.27% |
| CYP2C8 inhibition | + | 0.4433 | 44.33% |
| CYP inhibitory promiscuity | - | 0.8018 | 80.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4397 | 43.97% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4899 | 48.99% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6231 | 62.31% |
| skin sensitisation | - | 0.8572 | 85.72% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.6650 | 66.50% |
| Estrogen receptor binding | + | 0.7156 | 71.56% |
| Androgen receptor binding | + | 0.6226 | 62.26% |
| Thyroid receptor binding | + | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | + | 0.6261 | 62.61% |
| Aromatase binding | + | 0.6429 | 64.29% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.32% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.15% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.13% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.54% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.39% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.61% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.11% | 90.17% |
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 | 10600559 |
| LOTUS | LTS0182826 |
| wikiData | Q104947503 |