Cedronolactone E
| Internal ID | c7f2d979-75d6-4d5f-a42b-58f1f3dc010d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (1S,2S,6S,9R,10R,11S,12R,15R,16S)-9,12-dihydroxy-16-(hydroxymethyl)-1,6,10-trimethyl-3,7,14-trioxapentacyclo[13.2.1.02,6.08,17.011,16]octadec-8(17)-ene-4,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O8/c1-7-10-12(23)15(24)25-8-4-17(2)14(19(8,10)6-20)13(11(7)22)27-18(3)5-9(21)26-16(17)18/h7-8,10-12,16,20,22-23H,4-6H2,1-3H3/t7-,8-,10-,11-,12-,16+,17+,18+,19+/m1/s1 |
| InChI Key | LEJJKEAEVFYKBH-ASNZGIMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O8 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL494381 |
| (1S,2S,6S,9R,10R,11S,12R,15R,16S)-9,12-dihydroxy-16-(hydroxymethyl)-1,6,10-trimethyl-3,7,14-trioxapentacyclo[13.2.1.02,6.08,17.011,16]octadec-8(17)-ene-4,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9321 | 93.21% |
| Caco-2 | - | 0.7548 | 75.48% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8353 | 83.53% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8196 | 81.96% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6254 | 62.54% |
| P-glycoprotein inhibitior | - | 0.6676 | 66.76% |
| P-glycoprotein substrate | - | 0.5570 | 55.70% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.6328 | 63.28% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9621 | 96.21% |
| CYP1A2 inhibition | - | 0.8902 | 89.02% |
| CYP2C8 inhibition | - | 0.7291 | 72.91% |
| CYP inhibitory promiscuity | - | 0.8503 | 85.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | + | 0.5504 | 55.04% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8212 | 82.12% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5543 | 55.43% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.5176 | 51.76% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | - | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.6325 | 63.25% |
| Aromatase binding | + | 0.6061 | 60.61% |
| PPAR gamma | - | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 85.27% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.81% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.57% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.02% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.23% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11111690 |
| LOTUS | LTS0172832 |
| wikiData | Q105150604 |