Periconiasin E
| Internal ID | 77f5e7af-4288-4912-a220-93bed44e5e27 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | (1S,2S,4S,6R,9R,12S,13R,14S)-2,4-dihydroxy-7,11,12-trimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.01,13.02,6]hexadeca-7,10-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO3/c1-11(2)6-18-19-14(5)12(3)7-15-8-13(4)17-9-16(24)10-21(17,26)22(15,19)20(25)23-18/h7-8,11,14-19,24,26H,6,9-10H2,1-5H3,(H,23,25)/t14-,15-,16+,17-,18+,19+,21+,22-/m1/s1 |
| InChI Key | YRFACIIPVMVLPW-WAEZUTTDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1S,2S,4S,6R,9R,12S,13R,14S)-2,4-dihydroxy-7,11,12-trimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.01,13.02,6]hexadeca-7,10-dien-16-one |
| (1S,2S,4S,6R,9R,12S,13R,14S)-2,4-dihydroxy-7,11,12-trimethyl-14-(2-methylpropyl)-15-azatetracyclo(7.7.0.01,13.02,6)hexadeca-7,10-dien-16-one |
| RefChem:171742 |
| CHEBI:219254 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6719 | 67.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5130 | 51.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein inhibitior | - | 0.8520 | 85.20% |
| P-glycoprotein substrate | + | 0.6255 | 62.55% |
| CYP3A4 substrate | + | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.8511 | 85.11% |
| CYP2C9 inhibition | - | 0.6716 | 67.16% |
| CYP2C19 inhibition | - | 0.6627 | 66.27% |
| CYP2D6 inhibition | - | 0.9052 | 90.52% |
| CYP1A2 inhibition | - | 0.8136 | 81.36% |
| CYP2C8 inhibition | - | 0.8726 | 87.26% |
| CYP inhibitory promiscuity | + | 0.7498 | 74.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4970 | 49.70% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5442 | 54.42% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6060 | 60.60% |
| skin sensitisation | - | 0.8205 | 82.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8691 | 86.91% |
| Acute Oral Toxicity (c) | III | 0.3875 | 38.75% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.6842 | 68.42% |
| Thyroid receptor binding | + | 0.7150 | 71.50% |
| Glucocorticoid receptor binding | + | 0.6500 | 65.00% |
| Aromatase binding | - | 0.5128 | 51.28% |
| PPAR gamma | - | 0.5523 | 55.23% |
| Honey bee toxicity | - | 0.8139 | 81.39% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8946 | 89.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.23% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.95% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.36% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.30% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.92% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.61% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.27% | 97.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132577308 |
| LOTUS | LTS0175908 |
| wikiData | Q105352751 |