Periconiasin C
| Internal ID | 6c7aab0b-e082-4302-b8e4-f0fcc3569d67 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO3/c1-12(2)8-18-20-15(5)14(4)10-16-9-13(3)6-7-17(24)11-19(25)22(16,20)21(26)23-18/h6,10,12,15-16,18,20H,7-9,11H2,1-5H3,(H,23,26)/t15-,16+,18+,20+,22-/m1/s1 |
| InChI Key | YBJMYHSWNAFAFV-SQWYXISYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| RefChem:928847 |
| CHEBI:215331 |
| (1S,4S,5R,6S,9S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7816 | 78.16% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5917 | 59.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6436 | 64.36% |
| P-glycoprotein inhibitior | - | 0.5498 | 54.98% |
| P-glycoprotein substrate | + | 0.5444 | 54.44% |
| CYP3A4 substrate | + | 0.5864 | 58.64% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.8731 | 87.31% |
| CYP2C9 inhibition | - | 0.6512 | 65.12% |
| CYP2C19 inhibition | - | 0.6027 | 60.27% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.7938 | 79.38% |
| CYP inhibitory promiscuity | + | 0.5605 | 56.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5293 | 52.93% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9883 | 98.83% |
| Skin irritation | - | 0.7309 | 73.09% |
| Skin corrosion | - | 0.8747 | 87.47% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3657 | 36.57% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6999 | 69.99% |
| skin sensitisation | - | 0.8099 | 80.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.5326 | 53.26% |
| Estrogen receptor binding | + | 0.6073 | 60.73% |
| Androgen receptor binding | + | 0.5660 | 56.60% |
| Thyroid receptor binding | + | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | - | 0.5113 | 51.13% |
| PPAR gamma | + | 0.6878 | 68.78% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 98.00% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 95.32% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.39% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.99% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.91% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.06% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.08% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.12% | 95.56% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.46% | 97.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.97% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.45% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.57% | 97.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.87% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.87% | 95.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.51% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586067 |
| LOTUS | LTS0156665 |
| wikiData | Q77498069 |