1-Hydroxy-12-methoxycitromycin
| Internal ID | 6235cb98-7a50-4916-87c7-89f9da4bacfe |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 8-hydroxy-2-(hydroxymethyl)-9-methoxy-5H-pyrano[3,2-c]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12O6/c1-18-13-3-8-12(4-11(13)17)19-6-9-10(16)2-7(5-15)20-14(8)9/h2-4,15,17H,5-6H2,1H3 |
| InChI Key | HBQUJUIFWJABOY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12O6 |
| Molecular Weight | 276.24 g/mol |
| Exact Mass | 276.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 8-hydroxy-2-(hydroxymethyl)-9-methoxy-5H-pyrano[3,2-c]chromen-4-one |
| 8-hydroxy-2-(hydroxymethyl)-9-methoxy-5H-pyrano(3,2-c)chromen-4-one |
| RefChem:75952 |
| CHEBI:214034 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9296 | 92.96% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4889 | 48.89% |
| P-glycoprotein inhibitior | - | 0.9012 | 90.12% |
| P-glycoprotein substrate | - | 0.7452 | 74.52% |
| CYP3A4 substrate | + | 0.5479 | 54.79% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.8080 | 80.80% |
| CYP2C9 inhibition | - | 0.6673 | 66.73% |
| CYP2C19 inhibition | + | 0.5811 | 58.11% |
| CYP2D6 inhibition | - | 0.8610 | 86.10% |
| CYP1A2 inhibition | - | 0.5987 | 59.87% |
| CYP2C8 inhibition | - | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | + | 0.5810 | 58.10% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.5812 | 58.12% |
| Skin irritation | - | 0.8087 | 80.87% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8026 | 80.26% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | III | 0.7536 | 75.36% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | - | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.9261 | 92.61% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6649 | 66.49% |
| Fish aquatic toxicity | - | 0.5762 | 57.62% |
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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.23% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.40% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.92% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.36% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.08% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.62% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.84% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.76% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.82% | 89.67% |
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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| PubChem | 139590705 |
| LOTUS | LTS0003786 |
| wikiData | Q104167687 |