Cyclipostin N
| Internal ID | 0d2ed445-bb1b-498f-b07e-bfdffa37530b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCOP1(=O)OCC2COC(=O)C2=C(O1)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCOP1(=O)OC[C@H]2COC(=O)C2=C(O1)C |
| InChI | InChI=1S/C21H37O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-28(23)26-17-19-16-24-21(22)20(19)18(2)27-28/h19H,3-17H2,1-2H3/t19-,28?/m1/s1 |
| InChI Key | YNKNWOLTEQUDMB-OJQMSQGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H37O6P |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.23277589 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| (8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo(3,4-e)(1,3,2)dioxaphosphepin-6-one |
| (8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one |
| RefChem:129209 |
| 372090-93-2 |
| CHEBI:214331 |
| (8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-uro[3,4-e][1,3,2]dioxaphosphepin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5112 | 51.12% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6107 | 61.07% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6631 | 66.31% |
| P-glycoprotein inhibitior | - | 0.4807 | 48.07% |
| P-glycoprotein substrate | - | 0.6957 | 69.57% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.7191 | 71.91% |
| CYP2C9 inhibition | - | 0.7722 | 77.22% |
| CYP2C19 inhibition | - | 0.7313 | 73.13% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.6956 | 69.56% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.8576 | 85.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5212 | 52.12% |
| Eye corrosion | - | 0.9493 | 94.93% |
| Eye irritation | + | 0.6079 | 60.79% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4323 | 43.23% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7836 | 78.36% |
| Acute Oral Toxicity (c) | III | 0.4299 | 42.99% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.7889 | 78.89% |
| Thyroid receptor binding | - | 0.4881 | 48.81% |
| Glucocorticoid receptor binding | - | 0.4946 | 49.46% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.6471 | 64.71% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5222 | 52.22% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 96.67% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.29% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.21% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.86% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.53% | 92.08% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.14% | 80.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.86% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.69% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.38% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101182227 |
| LOTUS | LTS0244699 |
| wikiData | Q77561320 |