Phomacin C
| Internal ID | 5037ede2-e864-4589-a43f-9626d8113ff8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,3E,5S,7S,9E,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6+,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1 |
| InChI Key | AQAFUDMWTUOKSI-USVVNQICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO4 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (3S,3aR,4S,6aS,7E,10S,12S,13E,15aS)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12-octahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione |
| CHEBI:66748 |
| Q27135372 |
| (1S,3E,5S,7S,9E,11S,14S,15R,16S)-5-hydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.5951 | 59.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5808 | 58.08% |
| P-glycoprotein inhibitior | - | 0.6846 | 68.46% |
| P-glycoprotein substrate | + | 0.6957 | 69.57% |
| CYP3A4 substrate | + | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.9388 | 93.88% |
| CYP2C9 inhibition | - | 0.8233 | 82.33% |
| CYP2C19 inhibition | - | 0.8767 | 87.67% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | - | 0.6997 | 69.97% |
| CYP inhibitory promiscuity | - | 0.7210 | 72.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5157 | 51.57% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5999 | 59.99% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6088 | 60.88% |
| Acute Oral Toxicity (c) | III | 0.5141 | 51.41% |
| Estrogen receptor binding | - | 0.5087 | 50.87% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | + | 0.5843 | 58.43% |
| PPAR gamma | + | 0.5820 | 58.20% |
| Honey bee toxicity | - | 0.7418 | 74.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4698 | 46.98% |
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 | 98.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.71% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.64% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.31% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.43% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.47% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.40% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.89% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.54% | 86.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.32% | 97.63% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.67% | 97.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.05% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.18% | 88.56% |
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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| PubChem | 10047486 |
| LOTUS | LTS0260017 |
| wikiData | Q27135372 |