CID 11800434
| Internal ID | a319566a-8c39-4e4e-a828-d43e559ae655 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine 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-phenylpropanoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CC4=CC=CC=C4)C(=O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)C(CC4=CC=CC=C4)C(=O)O)O)O)C)/C)C |
| InChI | InChI=1S/C32H39NO6/c1-20(2)10-8-11-21(3)12-9-15-32(4)28(35)18-24-27(34)17-23-25(29(24)39-32)19-33(30(23)36)26(31(37)38)16-22-13-6-5-7-14-22/h5-7,10,12-14,17,26,28,34-35H,8-9,11,15-16,18-19H2,1-4H3,(H,37,38)/b21-12+ |
| InChI Key | HSOVHMPKFQKPSJ-CIAFOILYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H39NO6 |
| Molecular Weight | 533.70 g/mol |
| Exact Mass | 533.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| 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-phenylpropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8882 | 88.82% |
| Caco-2 | - | 0.8288 | 82.88% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.7875 | 78.75% |
| P-glycoprotein substrate | + | 0.5469 | 54.69% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.8557 | 85.57% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.7683 | 76.83% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.8147 | 81.47% |
| CYP2C8 inhibition | + | 0.5971 | 59.71% |
| CYP inhibitory promiscuity | - | 0.8492 | 84.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4233 | 42.33% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6136 | 61.36% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.7153 | 71.53% |
| Thyroid receptor binding | - | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | + | 0.7028 | 70.28% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 99.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.36% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.32% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.00% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.26% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.45% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.81% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.51% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
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 | 11800434 |
| LOTUS | LTS0269834 |
| wikiData | Q77495521 |