Cksxtslblcbnfg-wevvvxlnsa-
| Internal ID | 54c341e5-653b-415a-85e0-b85c5bb0de08 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+ |
| InChI Key | CKSXTSLBLCBNFG-WEVVVXLNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H21ClO6 |
| Molecular Weight | 368.80 g/mol |
| Exact Mass | 368.1026661 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3400936 |
| CKSXTSLBLCBNFG-WEVVVXLNSA- |
| GLXC-26769 |
| IL-4 Signaling Inhibitor Oxacyclododecindione |
| (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione |
| (E)-14-Chloro-5,11,13-trihydroxy-4,5,9-trimethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione |
| InChI=1/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+ |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.6924 | 69.24% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5710 | 57.10% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8632 | 86.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.6187 | 61.87% |
| P-glycoprotein inhibitior | - | 0.8688 | 86.88% |
| P-glycoprotein substrate | - | 0.7766 | 77.66% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.8270 | 82.70% |
| CYP2C9 inhibition | - | 0.6957 | 69.57% |
| CYP2C19 inhibition | - | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.5892 | 58.92% |
| CYP2C8 inhibition | - | 0.7462 | 74.62% |
| CYP inhibitory promiscuity | - | 0.8563 | 85.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8192 | 81.92% |
| Carcinogenicity (trinary) | Non-required | 0.4623 | 46.23% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8678 | 86.78% |
| Skin irritation | - | 0.6029 | 60.29% |
| Skin corrosion | - | 0.8767 | 87.67% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4815 | 48.15% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7460 | 74.60% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5738 | 57.38% |
| Acute Oral Toxicity (c) | III | 0.4512 | 45.12% |
| Estrogen receptor binding | + | 0.8502 | 85.02% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | - | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.9091 | 90.91% |
| Aromatase binding | + | 0.7470 | 74.70% |
| PPAR gamma | + | 0.9319 | 93.19% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.26% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.19% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.37% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.31% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 86.50% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.43% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.33% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.05% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.24% | 86.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.24% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.43% | 96.90% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.88% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.79% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24863018 |
| LOTUS | LTS0227576 |
| wikiData | Q104962744 |