Phochrodine D
| Internal ID | b8fb6f8a-c8da-4acf-b2d7-571686b2dbd8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | 7-hydroxy-8-methoxy-2-methyl-5H-chromeno[4,3-b]pyridine-10-carboxylic acid |
| SMILES (Canonical) | CC1=NC2=C(COC3=C2C(=CC(=C3O)OC)C(=O)O)C=C1 |
| SMILES (Isomeric) | CC1=NC2=C(COC3=C2C(=CC(=C3O)OC)C(=O)O)C=C1 |
| InChI | InChI=1S/C15H13NO5/c1-7-3-4-8-6-21-14-11(12(8)16-7)9(15(18)19)5-10(20-2)13(14)17/h3-5,17H,6H2,1-2H3,(H,18,19) |
| InChI Key | SQENGMNHWKNGES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H13NO5 |
| Molecular Weight | 287.27 g/mol |
| Exact Mass | 287.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 88.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8284 | 82.84% |
| Caco-2 | + | 0.5507 | 55.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5780 | 57.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7842 | 78.42% |
| P-glycoprotein inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.7731 | 77.31% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.5523 | 55.23% |
| CYP2D6 inhibition | - | 0.7387 | 73.87% |
| CYP1A2 inhibition | + | 0.5186 | 51.86% |
| CYP2C8 inhibition | + | 0.6482 | 64.82% |
| CYP inhibitory promiscuity | - | 0.5436 | 54.36% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6083 | 60.83% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | + | 0.7619 | 76.19% |
| Skin irritation | - | 0.8356 | 83.56% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.9028 | 90.28% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7136 | 71.36% |
| Acute Oral Toxicity (c) | III | 0.5872 | 58.72% |
| Estrogen receptor binding | + | 0.6576 | 65.76% |
| Androgen receptor binding | + | 0.5895 | 58.95% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.9213 | 92.13% |
| Aromatase binding | + | 0.5969 | 59.69% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4290 | 42.90% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.57% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.28% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.41% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.97% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.76% | 99.15% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 87.35% | 96.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.02% | 97.36% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.71% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.64% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.67% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.08% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.72% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.38% | 92.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.34% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.05% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.72% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684264 |
| LOTUS | LTS0040394 |
| wikiData | Q105257819 |