Phomopsinone B
| Internal ID | a8d2db0f-3797-40ff-bbe3-a4e645808fd6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7S)-7-[(2R)-2-hydroxypropyl]-4-methoxy-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | CC(CC1CC2=C(CO1)C(=CC(=O)O2)OC)O |
| SMILES (Isomeric) | C[C@H](C[C@H]1CC2=C(CO1)C(=CC(=O)O2)OC)O |
| InChI | InChI=1S/C12H16O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,7-8,13H,3-4,6H2,1-2H3/t7-,8+/m1/s1 |
| InChI Key | LVPYBBRMUJCOKG-SFYZADRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL3889733 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | + | 0.7076 | 70.76% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7434 | 74.34% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9533 | 95.33% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7973 | 79.73% |
| P-glycoprotein inhibitior | - | 0.9199 | 91.99% |
| P-glycoprotein substrate | - | 0.7167 | 71.67% |
| CYP3A4 substrate | - | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8265 | 82.65% |
| CYP3A4 inhibition | - | 0.5700 | 57.00% |
| CYP2C9 inhibition | - | 0.6526 | 65.26% |
| CYP2C19 inhibition | - | 0.5733 | 57.33% |
| CYP2D6 inhibition | - | 0.7191 | 71.91% |
| CYP1A2 inhibition | + | 0.5407 | 54.07% |
| CYP2C8 inhibition | - | 0.8719 | 87.19% |
| CYP inhibitory promiscuity | - | 0.6862 | 68.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8047 | 80.47% |
| Skin irritation | - | 0.8171 | 81.71% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6438 | 64.38% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5353 | 53.53% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.4496 | 44.96% |
| Estrogen receptor binding | - | 0.5808 | 58.08% |
| Androgen receptor binding | + | 0.5321 | 53.21% |
| Thyroid receptor binding | - | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.6474 | 64.74% |
| Aromatase binding | - | 0.7331 | 73.31% |
| PPAR gamma | + | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8383 | 83.83% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.68% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.69% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.67% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.69% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.37% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.88% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.32% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.77% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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 | 57387252 |
| LOTUS | LTS0221168 |
| wikiData | Q77385347 |