CJ-14,258
| Internal ID | 0c403875-ce56-463a-b8fd-16343cfab389 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2R,5R,10R,14S,16S,17R,20S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-14,17,21-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3/t14?,15-,16-,18-,19+,20+,21+,22+,23-,24-,25?/m1/s1 |
| InChI Key | FTZQOXPOWUWXJV-CYGMVAHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O6 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.6013 | 60.13% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7118 | 71.18% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5509 | 55.09% |
| P-glycoprotein inhibitior | - | 0.7440 | 74.40% |
| P-glycoprotein substrate | - | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.7878 | 78.78% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.9510 | 95.10% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.8996 | 89.96% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.8567 | 85.67% |
| CYP2C8 inhibition | - | 0.6162 | 61.62% |
| CYP inhibitory promiscuity | - | 0.9244 | 92.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5099 | 50.99% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | - | 0.5918 | 59.18% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4465 | 44.65% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8492 | 84.92% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.5836 | 58.36% |
| Androgen receptor binding | + | 0.6992 | 69.92% |
| Thyroid receptor binding | + | 0.6799 | 67.99% |
| Glucocorticoid receptor binding | + | 0.6624 | 66.24% |
| Aromatase binding | + | 0.6593 | 65.93% |
| PPAR gamma | + | 0.5934 | 59.34% |
| Honey bee toxicity | - | 0.7170 | 71.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9460 | 94.60% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.45% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.51% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.98% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.96% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.85% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10598961 |
| LOTUS | LTS0069077 |
| wikiData | Q77484579 |