Diaporthin
| Internal ID | 957f95e6-6a55-434b-a2c3-7461736ebaab |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1 |
| InChI Key | ORLHWDAVUBPRKN-ZETCQYMHSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 10532-39-5 |
| 348G93MX9Z |
| (S)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one |
| 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one |
| 8-hydroxy-3-((2S)-2-hydroxypropyl)-6-methoxyisochromen-1-one |
| RefChem:920012 |
| UNII-348G93MX9Z |
| (+)-Diaporthin |
| Isocoumarin, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (+)- |
| 1H-2-Benzopyran-1-one, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (S)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9653 | 96.53% |
| Caco-2 | + | 0.7860 | 78.60% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6142 | 61.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.8961 | 89.61% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | - | 0.8786 | 87.86% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | - | 0.5524 | 55.24% |
| CYP2C9 substrate | + | 0.6609 | 66.09% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.7469 | 74.69% |
| CYP2C9 inhibition | - | 0.8816 | 88.16% |
| CYP2C19 inhibition | - | 0.8306 | 83.06% |
| CYP2D6 inhibition | - | 0.7484 | 74.84% |
| CYP1A2 inhibition | - | 0.5178 | 51.78% |
| CYP2C8 inhibition | - | 0.8286 | 82.86% |
| CYP inhibitory promiscuity | - | 0.7893 | 78.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | - | 0.5283 | 52.83% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7981 | 79.81% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.9246 | 92.46% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | - | 0.4860 | 48.60% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | + | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | + | 0.6460 | 64.60% |
| Aromatase binding | + | 0.5856 | 58.56% |
| PPAR gamma | + | 0.6421 | 64.21% |
| Honey bee toxicity | - | 0.9069 | 90.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8146 | 81.46% |
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 | 97.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.20% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.73% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.33% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.07% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.99% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.98% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.19% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.01% | 92.68% |
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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| There are no matching plants. |
| PubChem | 5323561 |
| LOTUS | LTS0238067 |
| wikiData | Q27256349 |