Aspernigrin D
| Internal ID | df8fcc1f-4ac4-467b-80bb-098af1f39174 |
| Taxonomy | Phenylpropanoids and polyketides > Kavalactones |
| IUPAC Name | methyl (2S)-4-[[6-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H32N2O8/c1-21(33(40)42-3)14-30(37)34-32(39)26-20-35(24(17-28(26)36)15-22-10-6-4-7-11-22)27(16-23-12-8-5-9-13-23)29-18-25(41-2)19-31(38)43-29/h4-13,17-21,27H,14-16H2,1-3H3,(H,34,37,39)/t21-,27-/m0/s1 |
| InChI Key | JPEFGJBPMMMOHN-IDISGSTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H32N2O8 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.21586598 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL3745787 |
| methyl (2S)-4-[[6-benzyl-1-[(1S)-1-(4-methoxy-6-oxo-pyran-2-yl)-2-phenyl-ethyl]-4-oxo-pyridine-3-carbonyl]amino]-2-methyl-4-oxo-butanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8470 | 84.70% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4562 | 45.62% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.9068 | 90.68% |
| P-glycoprotein substrate | + | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6313 | 63.13% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.7908 | 79.08% |
| CYP2C9 inhibition | - | 0.6534 | 65.34% |
| CYP2C19 inhibition | - | 0.6255 | 62.55% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7069 | 70.69% |
| CYP2C8 inhibition | + | 0.5391 | 53.91% |
| CYP inhibitory promiscuity | - | 0.5143 | 51.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5592 | 55.92% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.8418 | 84.18% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8947 | 89.47% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5611 | 56.11% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5640 | 56.40% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.8404 | 84.04% |
| Thyroid receptor binding | + | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | + | 0.7864 | 78.64% |
| Aromatase binding | - | 0.5854 | 58.54% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.8026 | 80.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7201 | 72.01% |
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 | 99.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.34% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.99% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.47% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.85% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.41% | 99.15% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.11% | 93.04% |
| CHEMBL4531 | P17931 | Galectin-3 | 85.81% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.69% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.22% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.79% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.29% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.03% | 83.82% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.01% | 91.65% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.17% | 100.00% |
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 | 127039349 |
| LOTUS | LTS0030946 |
| wikiData | Q105132679 |