4beta-Acetoxyprobotryane-9beta,15alpha-diol
| Internal ID | 2f4f154e-b76e-47a2-9ee6-030b187d4dbd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3S,4R,7R,8S,10R,11R)-3,11-dihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13+,14+,16-,17-/m1/s1 |
| InChI Key | XXXJKEIUHBHWAC-VXZZJCSESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 4beta-acetoxyprobotryane-9beta,15alpha-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6906 | 69.06% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.8873 | 88.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9069 | 90.69% |
| P-glycoprotein inhibitior | - | 0.8941 | 89.41% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.7873 | 78.73% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.9652 | 96.52% |
| CYP1A2 inhibition | - | 0.7706 | 77.06% |
| CYP2C8 inhibition | - | 0.7897 | 78.97% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6530 | 65.30% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8532 | 85.32% |
| Skin irritation | + | 0.5262 | 52.62% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6541 | 65.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7456 | 74.56% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5247 | 52.47% |
| Acute Oral Toxicity (c) | I | 0.4014 | 40.14% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.6109 | 61.09% |
| Thyroid receptor binding | + | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | - | 0.5745 | 57.45% |
| PPAR gamma | - | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.6504 | 65.04% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.17% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.42% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.76% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.03% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.10% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21588493 |
| LOTUS | LTS0146884 |
| wikiData | Q105344261 |