Syringolide 2
| Internal ID | 4189066d-71c7-41cf-9c80-1001cfbc85d7 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,4R,5S,7R,8S)-7-heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one |
| SMILES (Canonical) | CCCCCCCC1(C2C(=O)OCC23C(O1)C(CO3)O)O |
| SMILES (Isomeric) | CCCCCCC[C@@]1([C@H]2C(=O)OC[C@@]23[C@@H](O1)[C@@H](CO3)O)O |
| InChI | InChI=1S/C15H24O6/c1-2-3-4-5-6-7-15(18)11-13(17)19-9-14(11)12(21-15)10(16)8-20-14/h10-12,16,18H,2-9H2,1H3/t10-,11+,12+,14+,15-/m1/s1 |
| InChI Key | ILUIUWLXEYGVIK-FUQNVFFISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24O6 |
| Molecular Weight | 300.35 g/mol |
| Exact Mass | 300.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (1R,4R,5S,7R,8S)-7-Heptyl-4,7-dihydroxy-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6138 | 61.38% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7423 | 74.23% |
| P-glycoprotein inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein substrate | + | 0.6754 | 67.54% |
| CYP3A4 substrate | + | 0.5555 | 55.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8985 | 89.85% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.8274 | 82.74% |
| CYP2C8 inhibition | - | 0.8529 | 85.29% |
| CYP inhibitory promiscuity | - | 0.9757 | 97.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8776 | 87.76% |
| Skin irritation | - | 0.6921 | 69.21% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7415 | 74.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6865 | 68.65% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.9270 | 92.70% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5588 | 55.88% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.5305 | 53.05% |
| Estrogen receptor binding | + | 0.6040 | 60.40% |
| Androgen receptor binding | + | 0.5825 | 58.25% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | - | 0.6543 | 65.43% |
| PPAR gamma | - | 0.5286 | 52.86% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7311 | 73.11% |
| Fish aquatic toxicity | + | 0.7719 | 77.19% |
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 | 97.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.09% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.94% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.93% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.54% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.16% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.17% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.44% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.32% | 80.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10957551 |
| LOTUS | LTS0191988 |
| wikiData | Q105115477 |