Peyronetide A
| Internal ID | c4407c55-8e23-48a4-a7a0-e9ede6ecbd5d |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isoquinolin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO5/c1-6-13(2)7-14(3)19-9-16-8-17-10-20(30-5)24(29,11-15(4)26)23(28)21(17)22(27)18(16)12-25-19/h7-10,12-13,27,29H,6,11H2,1-5H3/b14-7+/t13-,24-/m0/s1 |
| InChI Key | YMENRVORZPDFTB-FVNLRBGESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27NO5 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 96.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.5950 | 59.50% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4320 | 43.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8072 | 80.72% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9679 | 96.79% |
| P-glycoprotein inhibitior | - | 0.4461 | 44.61% |
| P-glycoprotein substrate | - | 0.5452 | 54.52% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.5723 | 57.23% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.8347 | 83.47% |
| CYP2C9 inhibition | - | 0.7454 | 74.54% |
| CYP2C19 inhibition | - | 0.6037 | 60.37% |
| CYP2D6 inhibition | - | 0.8195 | 81.95% |
| CYP1A2 inhibition | + | 0.5345 | 53.45% |
| CYP2C8 inhibition | + | 0.6045 | 60.45% |
| CYP inhibitory promiscuity | + | 0.5229 | 52.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5142 | 51.42% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.8161 | 81.61% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3708 | 37.08% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5219 | 52.19% |
| skin sensitisation | - | 0.8208 | 82.08% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6342 | 63.42% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.8976 | 89.76% |
| Androgen receptor binding | + | 0.6813 | 68.13% |
| Thyroid receptor binding | + | 0.7181 | 71.81% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.8113 | 81.13% |
| PPAR gamma | + | 0.7807 | 78.07% |
| Honey bee toxicity | - | 0.7583 | 75.83% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8455 | 84.55% |
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 | 99.53% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.76% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.42% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.64% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.39% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.37% | 94.42% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.32% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.04% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.59% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.22% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.47% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.83% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.17% | 95.56% |
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 | 146682607 |
| LOTUS | LTS0160236 |
| wikiData | Q105350483 |