(13R)-diaporphthalide A
| Internal ID | 166cd76e-eed2-40aa-8db2-ce750581619a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | [(2R)-2,3-dihydroxypropyl] 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O7/c1-7-3-9(13(17)20-5-8(16)4-15)10-6-21-14(18)11(10)12(7)19-2/h3,8,15-16H,4-6H2,1-2H3/t8-/m1/s1 |
| InChI Key | MDQMINVPLUMWIC-MRVPVSSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O7 |
| Molecular Weight | 296.27 g/mol |
| Exact Mass | 296.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | - | 0.7015 | 70.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6497 | 64.97% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6035 | 60.35% |
| P-glycoprotein inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein substrate | - | 0.8288 | 82.88% |
| CYP3A4 substrate | + | 0.5309 | 53.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9597 | 95.97% |
| CYP1A2 inhibition | - | 0.5957 | 59.57% |
| CYP2C8 inhibition | - | 0.8166 | 81.66% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7307 | 73.07% |
| Skin irritation | - | 0.8169 | 81.69% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7013 | 70.13% |
| Micronuclear | + | 0.5214 | 52.14% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7407 | 74.07% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8611 | 86.11% |
| Acute Oral Toxicity (c) | III | 0.6619 | 66.19% |
| Estrogen receptor binding | + | 0.6650 | 66.50% |
| Androgen receptor binding | - | 0.6615 | 66.15% |
| Thyroid receptor binding | - | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | + | 0.5218 | 52.18% |
| PPAR gamma | - | 0.5231 | 52.31% |
| Honey bee toxicity | - | 0.9319 | 93.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.3676 | 36.76% |
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 | 95.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.42% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.23% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.09% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.60% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.98% | 92.98% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.63% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.43% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.83% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.91% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.65% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.28% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684341 |
| LOTUS | LTS0030964 |
| wikiData | Q105161912 |