Pactamide A
| Internal ID | 6b4cf5b0-bb00-417c-8af9-3e443e1b96f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (3E,5R,8S,9R,10R,11S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40N2O4/c1-3-17-14-19-15-22-20-6-4-8-25(33)30-13-5-7-23-28(34)27(29(35)31-23)24(32)12-10-18(20)9-11-21(22)26(19)16(17)2/h4,8,10,12,16-23,26,32H,3,5-7,9,11,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-10+,27-24?/t16-,17+,18-,19+,20-,21+,22+,23+,26+/m1/s1 |
| InChI Key | COQRMMDQXCDULZ-BZXIHHRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40N2O4 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.29880776 g/mol |
| Topological Polar Surface Area (TPSA) | 95.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.8015 | 80.15% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8565 | 85.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8242 | 82.42% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein substrate | + | 0.7219 | 72.19% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9497 | 94.97% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.7922 | 79.22% |
| CYP2C8 inhibition | + | 0.4590 | 45.90% |
| CYP inhibitory promiscuity | - | 0.7782 | 77.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6224 | 62.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4653 | 46.53% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7034 | 70.34% |
| Acute Oral Toxicity (c) | III | 0.6074 | 60.74% |
| Estrogen receptor binding | + | 0.7432 | 74.32% |
| Androgen receptor binding | + | 0.8027 | 80.27% |
| Thyroid receptor binding | - | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | + | 0.6469 | 64.69% |
| Aromatase binding | + | 0.5238 | 52.38% |
| PPAR gamma | + | 0.5223 | 52.23% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7919 | 79.19% |
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 | 97.58% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.87% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.71% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.08% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.35% | 95.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.06% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.48% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.95% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.72% | 91.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.99% | 92.94% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.68% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.81% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.37% | 85.14% |
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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| There are no matching plants. |
| PubChem | 146684575 |
| LOTUS | LTS0092880 |
| wikiData | Q104967234 |