(-)-12-Methoxy-2,3-dihydrocitromycetin
| Internal ID | 0731ad57-7431-4018-9c76-d3fd91be463e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | (2R)-8-hydroxy-9-methoxy-2-methyl-4-oxo-3,5-dihydro-2H-pyrano[3,2-c]chromene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O7/c1-6-3-8(16)7-5-21-10-4-9(17)14(20-2)12(15(18)19)11(10)13(7)22-6/h4,6,17H,3,5H2,1-2H3,(H,18,19)/t6-/m1/s1 |
| InChI Key | ZXGSOJZTAIDGMW-ZCFIWIBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O7 |
| Molecular Weight | 306.27 g/mol |
| Exact Mass | 306.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.5362 | 53.62% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8000 | 80.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.8674 | 86.74% |
| CYP3A4 substrate | + | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.5879 | 58.79% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.5082 | 50.82% |
| CYP2C9 inhibition | - | 0.5809 | 58.09% |
| CYP2C19 inhibition | + | 0.5542 | 55.42% |
| CYP2D6 inhibition | - | 0.7416 | 74.16% |
| CYP1A2 inhibition | - | 0.5945 | 59.45% |
| CYP2C8 inhibition | - | 0.8060 | 80.60% |
| CYP inhibitory promiscuity | - | 0.6429 | 64.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5569 | 55.69% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.6327 | 63.27% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7657 | 76.57% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6316 | 63.16% |
| skin sensitisation | - | 0.7458 | 74.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.4664 | 46.64% |
| Estrogen receptor binding | + | 0.6729 | 67.29% |
| Androgen receptor binding | + | 0.6148 | 61.48% |
| Thyroid receptor binding | - | 0.7103 | 71.03% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | - | 0.8156 | 81.56% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.42% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.36% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.63% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.45% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.60% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.61% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24179496 |
| LOTUS | LTS0176613 |
| wikiData | Q75067836 |