Austradiol acetate
| Internal ID | 06412d44-83f3-4226-84f0-074a2bae39b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2R,4aR,5R,8R,8aS)-5-bromo-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H29BrO3/c1-10(2)12-6-8-16(4)13(18)7-9-17(5,20)15(16)14(12)21-11(3)19/h10,12-15,20H,6-9H2,1-5H3/t12-,13-,14+,15-,16+,17-/m1/s1 |
| InChI Key | STGVJNXXFGCHPJ-RGGMIXCSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H29BrO3 |
| Molecular Weight | 361.30 g/mol |
| Exact Mass | 360.13001 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 82731-83-7 |
| DTXSID90321059 |
| NSC369146 |
| NSC-369146 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6910 | 69.10% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7339 | 73.39% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8908 | 89.08% |
| P-glycoprotein inhibitior | - | 0.8077 | 80.77% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9132 | 91.32% |
| CYP2C9 inhibition | - | 0.5802 | 58.02% |
| CYP2C19 inhibition | - | 0.8331 | 83.31% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8772 | 87.72% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5457 | 54.57% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5067 | 50.67% |
| skin sensitisation | - | 0.6984 | 69.84% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.6220 | 62.20% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | - | 0.4850 | 48.50% |
| Thyroid receptor binding | + | 0.7277 | 72.77% |
| Glucocorticoid receptor binding | + | 0.6745 | 67.45% |
| Aromatase binding | - | 0.6377 | 63.77% |
| PPAR gamma | - | 0.7163 | 71.63% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 96.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.56% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.61% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.67% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.49% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.57% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.72% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
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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| PubChem | 340013 |
| LOTUS | LTS0181088 |
| wikiData | Q82078771 |