3-O-methylwailupemycin G
| Internal ID | 63d8cbaf-16bb-4a5f-816c-d826bd390650 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-methoxypyran-2-one |
| SMILES (Canonical) | COC1=CC(=O)OC(=C1)C2=C3C=CC=C(C3=C(C=C2C4=CC=CC=C4)O)O |
| SMILES (Isomeric) | COC1=CC(=O)OC(=C1)C2=C3C=CC=C(C3=C(C=C2C4=CC=CC=C4)O)O |
| InChI | InChI=1S/C22H16O5/c1-26-14-10-19(27-20(25)11-14)21-15-8-5-9-17(23)22(15)18(24)12-16(21)13-6-3-2-4-7-13/h2-12,23-24H,1H3 |
| InChI Key | QQSGEWCGGZNFHC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H16O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| RefChem:95176 |
| CHEBI:211017 |
| 6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-methoxypyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9522 | 95.22% |
| Caco-2 | + | 0.6072 | 60.72% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7645 | 76.45% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.8662 | 86.62% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7057 | 70.57% |
| P-glycoprotein inhibitior | + | 0.7252 | 72.52% |
| P-glycoprotein substrate | - | 0.7972 | 79.72% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | + | 0.5165 | 51.65% |
| CYP2C9 inhibition | + | 0.6650 | 66.50% |
| CYP2C19 inhibition | + | 0.6521 | 65.21% |
| CYP2D6 inhibition | - | 0.8380 | 83.80% |
| CYP1A2 inhibition | + | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.6692 | 66.92% |
| CYP inhibitory promiscuity | + | 0.7329 | 73.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | + | 0.5619 | 56.19% |
| Skin irritation | - | 0.6220 | 62.20% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6832 | 68.32% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9582 | 95.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6163 | 61.63% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.8826 | 88.26% |
| Androgen receptor binding | + | 0.9083 | 90.83% |
| Thyroid receptor binding | + | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | + | 0.8427 | 84.27% |
| Aromatase binding | + | 0.6831 | 68.31% |
| PPAR gamma | + | 0.9057 | 90.57% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9250 | 92.50% |
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 | 99.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.78% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.51% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.91% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.28% | 93.31% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.71% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.30% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.92% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.09% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.87% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.19% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.55% | 92.67% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 82.11% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.59% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.26% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590208 |
| LOTUS | LTS0031109 |
| wikiData | Q104196103 |