Pyxipyrrolone B
| Internal ID | a9bf5d61-9238-4e1e-9f5e-3181e8db48a8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (4S,5R,8R,9R)-8-hydroxy-5-[(2E,4E,6E,9R)-9-hydroxy-8-methylundeca-2,4,6-trien-2-yl]-5,9-dimethyl-3-methylidene-1-oxo-6,7,8,9-tetrahydro-4H-benzo[e]isoindole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO5/c1-7-20(30)15(2)11-9-8-10-12-16(3)28(6)19-13-14-21(31)17(4)22(19)24-23(25(28)27(33)34)18(5)29-26(24)32/h8-12,15,17,20-21,25,30-31H,5,7,13-14H2,1-4,6H3,(H,29,32)(H,33,34)/b10-8+,11-9+,16-12+/t15?,17-,20+,21+,25-,28+/m0/s1 |
| InChI Key | LYDLCIJXMDSHBW-DLPGASAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37NO5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5722 | 57.22% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8075 | 80.75% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.4507 | 45.07% |
| P-glycoprotein substrate | + | 0.5436 | 54.36% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.5777 | 57.77% |
| CYP2C9 inhibition | - | 0.6913 | 69.13% |
| CYP2C19 inhibition | - | 0.7653 | 76.53% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.7100 | 71.00% |
| CYP2C8 inhibition | - | 0.6533 | 65.33% |
| CYP inhibitory promiscuity | - | 0.5858 | 58.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4595 | 45.95% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | - | 0.6906 | 69.06% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6641 | 66.41% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5943 | 59.43% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | + | 0.7437 | 74.37% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.6274 | 62.74% |
| Glucocorticoid receptor binding | + | 0.7260 | 72.60% |
| Aromatase binding | + | 0.6788 | 67.88% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9322 | 93.22% |
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 | 98.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.79% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.69% | 83.82% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.57% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.04% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.80% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.76% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.20% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.84% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.49% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.24% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.01% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.09% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.57% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583946 |
| LOTUS | LTS0213402 |
| wikiData | Q75069582 |