Euryjanicin C
| Internal ID | 0463fd03-e470-43cc-97bb-cb91013f5830 |
| 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,24S)-3-benzyl-15,21-bis[(2R)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27+,28+,29+,30+,31+,32+,33+/m1/s1 |
| InChI Key | ZJAXEZILCFJWHJ-BMLSKEERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H61N7O8 |
| Molecular Weight | 768.00 g/mol |
| Exact Mass | 767.45816193 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| RefChem:139563 |
| (3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis((2R)-butan-2-yl)-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosane-2,5,8,14,17,20,23-heptone |
| CHEMBL1077557 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8797 | 87.97% |
| Caco-2 | - | 0.8572 | 85.72% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5370 | 53.70% |
| OATP2B1 inhibitior | + | 0.5602 | 56.02% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8676 | 86.76% |
| P-glycoprotein inhibitior | + | 0.7586 | 75.86% |
| P-glycoprotein substrate | + | 0.7682 | 76.82% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.9360 | 93.60% |
| CYP2C8 inhibition | - | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6785 | 67.85% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4076 | 40.76% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5672 | 56.72% |
| Acute Oral Toxicity (c) | III | 0.6017 | 60.17% |
| Estrogen receptor binding | + | 0.7934 | 79.34% |
| Androgen receptor binding | + | 0.6724 | 67.24% |
| Thyroid receptor binding | + | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.6118 | 61.18% |
| Aromatase binding | + | 0.6269 | 62.69% |
| PPAR gamma | + | 0.7447 | 74.47% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7978 | 79.78% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.06% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.02% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.72% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.15% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.11% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.22% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.97% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.67% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.50% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.14% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.40% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.91% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.91% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.73% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.22% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46882532 |
| LOTUS | LTS0157973 |
| wikiData | Q105377749 |