Pseurotin G
| Internal ID | 992d3d22-ab69-47fc-ba82-68e6df713f0a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (5R,8R,9S)-8-benzoyl-2-[(1Z,3Z)-1,4-dihydroxyhexa-1,3-dienyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23NO8/c1-4-14(24)10-11-15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-8-6-5-7-9-13/h5-11,19,24-25,28H,4H2,1-3H3,(H,23,29)/b14-10-,15-11-/t19-,21-,22-/m0/s1 |
| InChI Key | GZVIFRVZRUGJNO-VTMQAQRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H23NO8 |
| Molecular Weight | 429.40 g/mol |
| Exact Mass | 429.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL4096133 |
| CHEBI:206209 |
| (5R,8R,9S)-8-benzoyl-2-[(1Z,3Z)-1,4-dihydroxyhexa-1,3-dienyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione |
| 2-[[(Z,1S,2S)-1-[(5S,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-4,6-dioxo-1-oxa-7-azaspiro[4.4]non-2-en-2-yl]-1-hydroxyhex-3-en-2-yl]amino]benzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8926 | 89.26% |
| Caco-2 | - | 0.7489 | 74.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4599 | 45.99% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4698 | 46.98% |
| P-glycoprotein inhibitior | - | 0.4845 | 48.45% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.8984 | 89.84% |
| CYP2C19 inhibition | - | 0.9093 | 90.93% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8672 | 86.72% |
| CYP2C8 inhibition | + | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.8755 | 87.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.7834 | 78.34% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6009 | 60.09% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.6103 | 61.03% |
| skin sensitisation | - | 0.8152 | 81.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7441 | 74.41% |
| Acute Oral Toxicity (c) | III | 0.5673 | 56.73% |
| Estrogen receptor binding | + | 0.6683 | 66.83% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.5513 | 55.13% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | - | 0.5056 | 50.56% |
| PPAR gamma | + | 0.6424 | 64.24% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6587 | 65.87% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.24% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.60% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.80% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.10% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.90% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 137655264 |
| LOTUS | LTS0003277 |
| wikiData | Q105024649 |