Limbatenolide D
| Internal ID | 49cdf7e4-8474-4641-904f-7b05e0cc8549 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (1S,13R,16S,20R)-1,16-dimethyl-8,14-dioxapentacyclo[11.6.1.02,11.05,9.016,20]icosa-2(11),5(9),6-triene-10,15-dione |
| SMILES (Canonical) | CC12CCCC3(C1C(CC4=C2CCC5=C(C4=O)OC=C5)OC3=O)C |
| SMILES (Isomeric) | C[C@]12CCC[C@]3([C@@H]1[C@@H](CC4=C2CCC5=C(C4=O)OC=C5)OC3=O)C |
| InChI | InChI=1S/C20H22O4/c1-19-7-3-8-20(2)17(19)14(24-18(20)22)10-12-13(19)5-4-11-6-9-23-16(11)15(12)21/h6,9,14,17H,3-5,7-8,10H2,1-2H3/t14-,17-,19-,20+/m1/s1 |
| InChI Key | SWPMATBUWVXZKJ-JRJVTICQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O4 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,13R,16S,20R)-1,16-Dimethyl-8,14-dioxapentacyclo[11.6.1.02,11.05,9.016,20]icosa-2(11),5(9),6-triene-10,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7860 | 78.60% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8351 | 83.51% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6332 | 63.32% |
| P-glycoprotein inhibitior | - | 0.5053 | 50.53% |
| P-glycoprotein substrate | - | 0.8531 | 85.31% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6792 | 67.92% |
| CYP2C9 inhibition | - | 0.8284 | 82.84% |
| CYP2C19 inhibition | - | 0.7806 | 78.06% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | + | 0.5983 | 59.83% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.7734 | 77.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.5812 | 58.12% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4137 | 41.37% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7199 | 71.99% |
| skin sensitisation | - | 0.8056 | 80.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6351 | 63.51% |
| Acute Oral Toxicity (c) | III | 0.4539 | 45.39% |
| Estrogen receptor binding | + | 0.7816 | 78.16% |
| Androgen receptor binding | + | 0.6819 | 68.19% |
| Thyroid receptor binding | - | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.7723 | 77.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.87% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.00% | 93.04% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.25% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.16% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16215144 |
| LOTUS | LTS0049672 |
| wikiData | Q105262795 |