Syringolin D
| Internal ID | 79479c37-7148-4a15-b63d-b366530b5c64 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)NC(C(C)C)C(=O)NC1C=CCCNC(=O)C=CC(NC1=O)C(C)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)O)NC(=O)NC(C(C)C)C(=O)NC1/C=C\CCNC(=O)/C=C\C(NC1=O)C(C)C |
| InChI | InChI=1S/C25H41N5O6/c1-7-16(6)21(24(34)35)30-25(36)29-20(15(4)5)23(33)28-18-10-8-9-13-26-19(31)12-11-17(14(2)3)27-22(18)32/h8,10-12,14-18,20-21H,7,9,13H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/b10-8-,12-11- |
| InChI Key | XQCDUALOSDLZKD-SIBMFBDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H41N5O6 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.30568404 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| 2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid |
| 2-((1-(((3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamoylamino)-3-methylpentanoic acid |
| RefChem:187011 |
| SCHEMBL29885902 |
| CHEBI:201196 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9149 | 91.49% |
| Caco-2 | - | 0.8502 | 85.02% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5902 | 59.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5964 | 59.64% |
| P-glycoprotein inhibitior | - | 0.4623 | 46.23% |
| P-glycoprotein substrate | + | 0.7331 | 73.31% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.7758 | 77.58% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.8997 | 89.97% |
| CYP2C8 inhibition | - | 0.6846 | 68.46% |
| CYP inhibitory promiscuity | - | 0.9686 | 96.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4359 | 43.59% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | - | 0.5127 | 51.27% |
| Thyroid receptor binding | + | 0.6174 | 61.74% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | + | 0.6364 | 63.64% |
| PPAR gamma | + | 0.5939 | 59.39% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3670 | 36.70% |
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 | 97.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.68% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.53% | 93.67% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 94.53% | 93.85% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.12% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.01% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.99% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.55% | 97.06% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.31% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.57% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.75% | 96.61% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.70% | 97.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.30% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.97% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.51% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.29% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.44% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584262 |
| LOTUS | LTS0268149 |
| wikiData | Q77309718 |