Pactamide C
| Internal ID | 5877d194-3e0b-4b85-9973-a4533089d340 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O4/c1-3-19-16-21-17-20-10-7-8-14-25(33)30-15-9-12-23-28(34)27(29(35)31-23)24(32)13-6-4-5-11-22(20)26(21)18(19)2/h4-8,10,13-14,18-23,26,32H,3,9,11-12,15-17H2,1-2H3,(H,30,33)(H,31,35)/b5-4+,10-7+,13-6+,14-8+,27-24?/t18-,19+,20-,21+,22+,23+,26+/m1/s1 |
| InChI Key | MONDIPJFMDTDAR-ARKFDTLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38N2O4 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 95.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| (3E,5E,8S,9R,10R,11S,13S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo(23.2.1.08,15.09,13)octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| RefChem:169495 |
| CHEBI:219413 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.8051 | 80.51% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8368 | 83.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8131 | 81.31% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein inhibitior | + | 0.7405 | 74.05% |
| P-glycoprotein substrate | + | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.6690 | 66.90% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9639 | 96.39% |
| CYP2C9 inhibition | - | 0.8537 | 85.37% |
| CYP2C19 inhibition | - | 0.8914 | 89.14% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | + | 0.5437 | 54.37% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8267 | 82.67% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.5987 | 59.87% |
| Estrogen receptor binding | + | 0.7196 | 71.96% |
| Androgen receptor binding | + | 0.8227 | 82.27% |
| Thyroid receptor binding | - | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | + | 0.6300 | 63.00% |
| Aromatase binding | + | 0.5905 | 59.05% |
| PPAR gamma | + | 0.5947 | 59.47% |
| Honey bee toxicity | - | 0.8083 | 80.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7129 | 71.29% |
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 | 97.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.77% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.48% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.50% | 90.08% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 91.01% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.38% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.78% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.46% | 98.59% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.06% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.73% | 93.99% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.53% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.91% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.49% | 89.63% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.93% | 96.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.16% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684577 |
| LOTUS | LTS0035798 |
| wikiData | Q105169008 |