Bistratamide C
| Internal ID | d576ddff-c98c-444b-91b2-9d614ed6e503 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (4S,11S,18S)-11-methyl-4,18-di(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| SMILES (Canonical) | CC1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CO4)C(=O)N1)C(C)C)C(C)C |
| SMILES (Isomeric) | C[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CO4)C(=O)N1)C(C)C)C(C)C |
| InChI | InChI=1S/C22H26N6O4S2/c1-9(2)15-20-24-12(6-32-20)17(29)23-11(5)21-25-13(7-33-21)19(31)28-16(10(3)4)22-26-14(8-34-22)18(30)27-15/h6-11,15-16H,1-5H3,(H,23,29)(H,27,30)(H,28,31)/t11-,15-,16-/m0/s1 |
| InChI Key | MGQOLXUQYDFTKZ-UVBJJODRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N6O4S2 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.14569568 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| DTXSID801046653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8938 | 89.38% |
| Caco-2 | - | 0.6551 | 65.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5890 | 58.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6695 | 66.95% |
| P-glycoprotein inhibitior | + | 0.6672 | 66.72% |
| P-glycoprotein substrate | - | 0.6613 | 66.13% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.9332 | 93.32% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8624 | 86.24% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.7669 | 76.69% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4601 | 46.01% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | + | 0.6462 | 64.62% |
| Androgen receptor binding | + | 0.5764 | 57.64% |
| Thyroid receptor binding | + | 0.6029 | 60.29% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | + | 0.5428 | 54.28% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6488 | 64.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.32% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.75% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.34% | 88.84% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.39% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.74% | 98.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.43% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.02% | 83.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.18% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.96% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.18% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10391365 |
| LOTUS | LTS0234741 |
| wikiData | Q105163517 |