Anacyclamide B7
| Internal ID | 98a3d22e-51c3-49a3-a93f-9dc13fde409d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,15S,18S,21S)-9,15-bis[(2S)-butan-2-yl]-3-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-6-(2-methylsulfanylethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)CC)CC(C)C)CC3=CN=CN3)CCSC |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)[C@@H](C)CC)CC(C)C)CC3=CN=CN3)CCSC |
| InChI | InChI=1S/C36H59N9O7S/c1-8-21(5)29-34(50)38-18-28(46)43-30(22(6)9-2)35(51)40-24(12-14-53-7)31(47)42-26(16-23-17-37-19-39-23)36(52)45-13-10-11-27(45)33(49)41-25(15-20(3)4)32(48)44-29/h17,19-22,24-27,29-30H,8-16,18H2,1-7H3,(H,37,39)(H,38,50)(H,40,51)(H,41,49)(H,42,47)(H,43,46)(H,44,48)/t21-,22-,24-,25-,26-,27-,29-,30-/m0/s1 |
| InChI Key | XCHQWQBZWWDLDN-PTYPHENBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H59N9O7S |
| Molecular Weight | 762.00 g/mol |
| Exact Mass | 761.42581643 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| DTXSID201296777 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9090 | 90.90% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6156 | 61.56% |
| OATP2B1 inhibitior | + | 0.5570 | 55.70% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9403 | 94.03% |
| P-glycoprotein inhibitior | + | 0.7501 | 75.01% |
| P-glycoprotein substrate | + | 0.8478 | 84.78% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.9835 | 98.35% |
| CYP2C9 inhibition | - | 0.8362 | 83.62% |
| CYP2C19 inhibition | - | 0.8462 | 84.62% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | + | 0.6771 | 67.71% |
| CYP inhibitory promiscuity | - | 0.9880 | 98.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6843 | 68.43% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7844 | 78.44% |
| Acute Oral Toxicity (c) | III | 0.6578 | 65.78% |
| Estrogen receptor binding | + | 0.7629 | 76.29% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.7077 | 70.77% |
| Honey bee toxicity | - | 0.7012 | 70.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4455 | 44.55% |
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 | 99.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.60% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.50% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.94% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.27% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 94.75% | 94.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.76% | 90.24% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 93.73% | 99.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.69% | 82.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.70% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.33% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.06% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.82% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.67% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.95% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 90.83% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.81% | 95.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.45% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.21% | 93.03% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 90.01% | 96.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.71% | 98.59% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.47% | 91.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.19% | 95.89% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 88.95% | 97.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.78% | 91.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.52% | 94.66% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.58% | 90.24% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.79% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.11% | 95.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.66% | 94.64% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.60% | 93.65% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.35% | 92.88% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.70% | 89.92% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.45% | 94.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.27% | 92.12% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.26% | 95.62% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.08% | 96.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.18% | 96.39% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.38% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.86% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.57% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684866 |
| LOTUS | LTS0226879 |
| wikiData | Q105325102 |