Euryjanicin D
| Internal ID | e78213f9-dfc1-4bc0-ba31-1450a64aae96 |
| 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)-3,18-dibenzyl-6,21-bis[(2R)-butan-2-yl]-15-(hydroxymethyl)-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/C43H59N7O8/c1-5-26(3)35-40(55)44-30(23-28-15-9-7-10-16-28)37(52)46-32(25-51)43(58)50-22-14-20-34(50)39(54)48-36(27(4)6-2)41(56)45-31(24-29-17-11-8-12-18-29)42(57)49-21-13-19-33(49)38(53)47-35/h7-12,15-18,26-27,30-36,51H,5-6,13-14,19-25H2,1-4H3,(H,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)/t26-,27-,30+,31+,32+,33+,34+,35+,36+/m1/s1 |
| InChI Key | IKNYDQPOUFINIU-TXEVMWFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H59N7O8 |
| Molecular Weight | 802.00 g/mol |
| Exact Mass | 801.44251187 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| CHEMBL1077558 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9056 | 90.56% |
| Caco-2 | - | 0.8725 | 87.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | + | 0.5582 | 55.82% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | + | 0.7676 | 76.76% |
| P-glycoprotein substrate | + | 0.7066 | 70.66% |
| CYP3A4 substrate | + | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | - | 0.7448 | 74.48% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | - | 0.9231 | 92.31% |
| CYP2D6 inhibition | - | 0.8520 | 85.20% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | - | 0.8200 | 82.00% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6770 | 67.70% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5374 | 53.74% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | + | 0.7985 | 79.85% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.6433 | 64.33% |
| Aromatase binding | + | 0.5717 | 57.17% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.9332 | 93.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.62% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.88% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.81% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.27% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.41% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.84% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.43% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.72% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.58% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.30% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.27% | 97.05% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.16% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 46882533 |
| LOTUS | LTS0008294 |
| wikiData | Q105114833 |