Penazaphilone D
| Internal ID | c66b5e15-3261-46b7-ad2d-b3c21f7b48ff |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-2-(4-amino-4-oxobutyl)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCCC(=O)N)(C)OC(=O)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@@](C(=O)C2=CN1CCCC(=O)N)(C)OC(=O)C)Cl |
| InChI | InChI=1S/C25H31ClN2O5/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-28(18)11-7-8-21(27)30)23(31)25(5,33-17(4)29)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H2,27,30)/t15-,25-/m0/s1 |
| InChI Key | SXXGKYHZSMYCJR-MQNRADLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31ClN2O5 |
| Molecular Weight | 475.00 g/mol |
| Exact Mass | 474.1921498 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9639 | 96.39% |
| Caco-2 | - | 0.6520 | 65.20% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4703 | 47.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.8645 | 86.45% |
| P-glycoprotein substrate | + | 0.5924 | 59.24% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.5450 | 54.50% |
| CYP2C9 inhibition | - | 0.6534 | 65.34% |
| CYP2C19 inhibition | - | 0.5337 | 53.37% |
| CYP2D6 inhibition | - | 0.8253 | 82.53% |
| CYP1A2 inhibition | - | 0.6829 | 68.29% |
| CYP2C8 inhibition | + | 0.5296 | 52.96% |
| CYP inhibitory promiscuity | + | 0.6817 | 68.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4679 | 46.79% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | - | 0.7441 | 74.41% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8685 | 86.85% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8448 | 84.48% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7547 | 75.47% |
| Acute Oral Toxicity (c) | III | 0.6181 | 61.81% |
| Estrogen receptor binding | + | 0.7261 | 72.61% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.8343 | 83.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5952 | 59.52% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 | 98.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.44% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.09% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.53% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.73% | 99.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.19% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.66% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.71% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682801 |
| LOTUS | LTS0143422 |
| wikiData | Q105263391 |