Ningalin B
| Internal ID | 6cab1cc0-23ba-4da8-a257-0644ff336a67 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 6,7-dihydroxycoumarins |
| IUPAC Name | 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-7,8-dihydroxychromeno[3,4-b]pyrrol-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H19NO8/c27-16-3-1-12(7-18(16)29)5-6-26-11-15(13-2-4-17(28)19(30)8-13)23-14-9-20(31)21(32)10-22(14)34-25(33)24(23)26/h1-4,7-11,27-32H,5-6H2 |
| InChI Key | KXHHKZGXANWIJQ-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C25H19NO8 |
| Molecular Weight | 461.40 g/mol |
| Exact Mass | 461.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| SCHEMBL5225438 |
| 1-(3,4-dihydroxyphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]-7,8-dihydroxychromeno[3,4-b]pyrrol-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5375 | 53.75% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5972 | 59.72% |
| OATP2B1 inhibitior | + | 0.5779 | 57.79% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7495 | 74.95% |
| BSEP inhibitior | + | 0.8926 | 89.26% |
| P-glycoprotein inhibitior | - | 0.4444 | 44.44% |
| P-glycoprotein substrate | - | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.5785 | 57.85% |
| CYP2C9 substrate | - | 0.5742 | 57.42% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.9075 | 90.75% |
| CYP2C9 inhibition | - | 0.7786 | 77.86% |
| CYP2C19 inhibition | - | 0.8681 | 86.81% |
| CYP2D6 inhibition | - | 0.8609 | 86.09% |
| CYP1A2 inhibition | + | 0.6533 | 65.33% |
| CYP2C8 inhibition | + | 0.6563 | 65.63% |
| CYP inhibitory promiscuity | - | 0.7033 | 70.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5953 | 59.53% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.7792 | 77.92% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7436 | 74.36% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8513 | 85.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9334 | 93.34% |
| Acute Oral Toxicity (c) | III | 0.5000 | 50.00% |
| Estrogen receptor binding | + | 0.8994 | 89.94% |
| Androgen receptor binding | + | 0.9105 | 91.05% |
| Thyroid receptor binding | + | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | + | 0.8544 | 85.44% |
| Aromatase binding | + | 0.6207 | 62.07% |
| PPAR gamma | + | 0.9138 | 91.38% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6611 | 66.11% |
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 | 99.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.84% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.22% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.24% | 80.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.09% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.19% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.13% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.98% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.38% | 86.92% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.70% | 95.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.78% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.63% | 96.95% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.93% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.89% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.15% | 96.37% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.07% | 85.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.92% | 93.65% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.51% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10456997 |
| LOTUS | LTS0006461 |
| wikiData | Q105147334 |