Pateamine A
| Internal ID | 9ca9874b-bcca-49d4-8c0c-ab4601a0ac8c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3S,6Z,8E,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trienyl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1 |
| InChI Key | DSPNTLCJTJBXTD-IRNRRZNASA-N |
| Popularity | 48 references in papers |
| Molecular Formula | C31H45N3O4S |
| Molecular Weight | 555.80 g/mol |
| Exact Mass | 555.31307810 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Pateamine |
| (-)-Pateamine |
| 139220-18-1 |
| CHEMBL1221966 |
| SCHEMBL16103926 |
| CHEBI:134184 |
| DTXSID801098385 |
| C19917 |
| (3S,6Z,8E,11S,15R,17S)-15-Amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethyl-1,3,5-heptatrien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]heneicosa-1(21),6,8,18-tetraene-5,13-dione |
| (3S,6Z,8E,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9293 | 92.93% |
| Caco-2 | - | 0.7432 | 74.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9933 | 99.33% |
| P-glycoprotein inhibitior | + | 0.8981 | 89.81% |
| P-glycoprotein substrate | + | 0.6860 | 68.60% |
| CYP3A4 substrate | + | 0.7120 | 71.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.9450 | 94.50% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.6595 | 65.95% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | - | 0.6576 | 65.76% |
| CYP2C8 inhibition | + | 0.5864 | 58.64% |
| CYP inhibitory promiscuity | - | 0.9810 | 98.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5053 | 50.53% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9038 | 90.38% |
| Ames mutagenesis | - | 0.5008 | 50.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8484 | 84.84% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8493 | 84.93% |
| Acute Oral Toxicity (c) | III | 0.6210 | 62.10% |
| Estrogen receptor binding | + | 0.8178 | 81.78% |
| Androgen receptor binding | + | 0.5810 | 58.10% |
| Thyroid receptor binding | + | 0.6438 | 64.38% |
| Glucocorticoid receptor binding | + | 0.8385 | 83.85% |
| Aromatase binding | + | 0.6093 | 60.93% |
| PPAR gamma | + | 0.7109 | 71.09% |
| Honey bee toxicity | - | 0.6556 | 65.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8810 | 88.10% |
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 |
|---|---|---|---|---|
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.82% | 96.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.22% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.54% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.97% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.76% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.46% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.54% | 85.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.84% | 80.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.49% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.42% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.19% | 87.67% |
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 | 10053416 |
| LOTUS | LTS0016062 |
| wikiData | Q104987951 |