Aromadendrane-4alpha, 8alpha, 10alpha-triol
| Internal ID | 5df88967-b99c-42d6-b810-6dad352958a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | [(1aR,2S,4R,7R)-4,7-dihydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2CCC(C2C3C1C3(C)C)(C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@](C2CC[C@@](C2C3[C@@H]1C3(C)C)(C)O)(C)O |
| InChI | InChI=1S/C17H28O4/c1-9(18)21-11-8-17(5,20)10-6-7-16(4,19)12(10)14-13(11)15(14,2)3/h10-14,19-20H,6-8H2,1-5H3/t10?,11-,12?,13+,14?,16+,17+/m0/s1 |
| InChI Key | FQCJJEQOIMCROA-RHMPLBRESA-N |
| Popularity | 0 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 | 1.90 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| [(1aR,2S,4R,7R)-4,7-dihydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-2-yl] acetate |
| ((1aR,2S,4R,7R)-4,7-dihydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa(e)azulen-2-yl) acetate |
| RefChem:114155 |
| CHEBI:198266 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5144 | 51.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9351 | 93.51% |
| OATP1B3 inhibitior | + | 0.9003 | 90.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.9123 | 91.23% |
| P-glycoprotein inhibitior | - | 0.8625 | 86.25% |
| P-glycoprotein substrate | - | 0.8725 | 87.25% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.5622 | 56.22% |
| CYP2C19 inhibition | - | 0.7144 | 71.44% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | + | 0.5277 | 52.77% |
| CYP2C8 inhibition | - | 0.7800 | 78.00% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.8574 | 85.74% |
| Skin irritation | - | 0.5250 | 52.50% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5096 | 50.96% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5056 | 50.56% |
| skin sensitisation | - | 0.7307 | 73.07% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7895 | 78.95% |
| Acute Oral Toxicity (c) | III | 0.3361 | 33.61% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | - | 0.5513 | 55.13% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | - | 0.5660 | 56.60% |
| PPAR gamma | - | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.7014 | 70.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9409 | 94.09% |
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 | 97.44% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.81% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.83% | 97.25% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.22% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.75% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.13% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.84% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.10% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.78% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.40% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.22% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.20% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.06% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583320 |
| LOTUS | LTS0222232 |
| wikiData | Q75059062 |