BZR-cotoxin IV
| Internal ID | 531b13f6-374f-44f2-9cbe-542740065637 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,15S,18S,21S,24S)-6,18-dibenzyl-3,15-bis[(2S)-butan-2-yl]-9,22-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)C(C)CC)CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(C)C)C)C(C)C)[C@@H](C)CC)CC3=CC=CC=C3)C |
| InChI | InChI=1S/C47H69N7O9/c1-11-29(7)38-45(60)48-26-37(55)49-31(9)41(56)50-34(24-32-19-15-13-16-20-32)43(58)53-39(30(8)12-2)47(62)63-40(28(5)6)46(61)54(10)36(23-27(3)4)44(59)51-35(42(57)52-38)25-33-21-17-14-18-22-33/h13-22,27-31,34-36,38-40H,11-12,23-26H2,1-10H3,(H,48,60)(H,49,55)(H,50,56)(H,51,59)(H,52,57)(H,53,58)/t29-,30-,31+,34-,35-,36-,38-,39-,40-/m0/s1 |
| InChI Key | HYRIAKASPMEAMO-VKJNQXOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H69N7O9 |
| Molecular Weight | 876.10 g/mol |
| Exact Mass | 875.51567680 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5648 | 56.48% |
| Caco-2 | - | 0.8569 | 85.69% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6837 | 68.37% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8251 | 82.51% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8928 | 89.28% |
| P-glycoprotein inhibitior | + | 0.7728 | 77.28% |
| P-glycoprotein substrate | + | 0.8761 | 87.61% |
| CYP3A4 substrate | + | 0.6603 | 66.03% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.5072 | 50.72% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.7130 | 71.30% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.9102 | 91.02% |
| CYP2C8 inhibition | - | 0.5668 | 56.68% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7236 | 72.36% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.6793 | 67.93% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.6976 | 69.76% |
| Thyroid receptor binding | + | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | + | 0.5937 | 59.37% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.7918 | 79.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8342 | 83.42% |
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 | 99.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.94% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.58% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.28% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.57% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.94% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.55% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.14% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.26% | 96.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.06% | 94.64% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.25% | 90.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.77% | 82.38% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.64% | 92.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.30% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586891 |
| LOTUS | LTS0237073 |
| wikiData | Q77516959 |