Pactamide D
| Internal ID | 9818284b-e117-4c4b-8528-d38a5ef141e6 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (3E,5R,8S,9R,10S,13S,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,11,18-tetraene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,13,17-23,26,32-33H,2,4-6,8,10,12,14-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9+,27-24?/t17-,18+,19-,20+,21+,22-,23+,26+/m1/s1 |
| InChI Key | ILERJFNLFYIAKP-FUOCDPTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38N2O5 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.5129 | 51.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8586 | 85.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | + | 0.6338 | 63.38% |
| P-glycoprotein inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein substrate | + | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.9728 | 97.28% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | + | 0.4853 | 48.53% |
| CYP inhibitory promiscuity | - | 0.8178 | 81.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | - | 0.7502 | 75.02% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6224 | 62.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3875 | 38.75% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5051 | 50.51% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.8013 | 80.13% |
| Androgen receptor binding | + | 0.7960 | 79.60% |
| Thyroid receptor binding | - | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | + | 0.5372 | 53.72% |
| Aromatase binding | - | 0.5587 | 55.87% |
| PPAR gamma | + | 0.5226 | 52.26% |
| Honey bee toxicity | - | 0.8161 | 81.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4827 | 48.27% |
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 | 97.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.12% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.82% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.79% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.28% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.50% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.91% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.70% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.14% | 96.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.49% | 89.63% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.34% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.87% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.89% | 88.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.55% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.06% | 99.23% |
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 | 146684578 |
| LOTUS | LTS0069691 |
| wikiData | Q105115156 |