Bistratamide D
| Internal ID | d6a074a7-14fd-48d4-97a0-08c1bb298e2f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h8-13,16-19H,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,16+,17+,18+,19+/m1/s1 |
| InChI Key | FARIBTJPCDNMIZ-RUZYHRDJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H34N6O5S |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.23113938 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| DTXSID301047268 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8780 | 87.80% |
| Caco-2 | - | 0.7140 | 71.40% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5973 | 59.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5572 | 55.72% |
| P-glycoprotein inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein substrate | - | 0.5291 | 52.91% |
| CYP3A4 substrate | + | 0.5644 | 56.44% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8851 | 88.51% |
| CYP3A4 inhibition | - | 0.9342 | 93.42% |
| CYP2C9 inhibition | - | 0.7762 | 77.62% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.6676 | 66.76% |
| CYP2C8 inhibition | - | 0.6199 | 61.99% |
| CYP inhibitory promiscuity | - | 0.9066 | 90.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7823 | 78.23% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6436 | 64.36% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5296 | 52.96% |
| Acute Oral Toxicity (c) | III | 0.5544 | 55.44% |
| Estrogen receptor binding | + | 0.6835 | 68.35% |
| Androgen receptor binding | + | 0.6218 | 62.18% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.6423 | 64.23% |
| Aromatase binding | + | 0.5265 | 52.65% |
| PPAR gamma | + | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.7915 | 79.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6579 | 65.79% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.82% | 93.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.43% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.70% | 98.57% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.69% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.66% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.28% | 94.73% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.21% | 88.84% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.87% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.57% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.45% | 80.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.66% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.47% | 83.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.40% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.02% | 89.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.95% | 98.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10098515 |
| LOTUS | LTS0033257 |
| wikiData | Q104992407 |