CID 6444168
| Internal ID | aea8ce42-8613-4556-9245-c75e9cc494d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | (1R,3R,4S,7E,11S,12S,13S)-3,4,7,11-tetramethyl-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-diene-12,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18+,19+,20+/m1/s1 |
| InChI Key | ABEFPCRGBOFMDC-MPXXBEOSSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL372012 |
| BDBM50422599 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | + | 0.7599 | 75.99% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8090 | 80.90% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6642 | 66.42% |
| P-glycoprotein inhibitior | - | 0.8382 | 83.82% |
| P-glycoprotein substrate | - | 0.6707 | 67.07% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.6128 | 61.28% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.9313 | 93.13% |
| CYP2C9 inhibition | - | 0.9134 | 91.34% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7897 | 78.97% |
| CYP2C8 inhibition | + | 0.5254 | 52.54% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4366 | 43.66% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | + | 0.5602 | 56.02% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5254 | 52.54% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.5144 | 51.44% |
| Estrogen receptor binding | + | 0.5608 | 56.08% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | + | 0.7851 | 78.51% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.5237 | 52.37% |
| PPAR gamma | - | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.7327 | 73.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 98.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.45% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.73% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.96% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.78% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.71% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.70% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.36% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.64% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444168 |
| LOTUS | LTS0028722 |
| wikiData | Q104908562 |