(+)-Austrodoral
| Internal ID | 7c04607c-2a69-4247-9bab-6daa74f658c9 |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O/c1-12(2)7-5-8-14(4)11(12)6-9-13(14,3)10-15/h10-11H,5-9H2,1-4H3/t11-,13-,14-/m0/s1 |
| InChI Key | CNTXEQHESHSVFZ-UBHSHLNASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 511546-04-6 |
| SCHEMBL31132258 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6499 | 64.99% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | - | 0.9592 | 95.92% |
| P-glycoprotein substrate | - | 0.9706 | 97.06% |
| CYP3A4 substrate | + | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.6962 | 69.62% |
| CYP3A4 inhibition | - | 0.9416 | 94.16% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.9703 | 97.03% |
| CYP1A2 inhibition | - | 0.8399 | 83.99% |
| CYP2C8 inhibition | - | 0.8735 | 87.35% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.8049 | 80.49% |
| Eye irritation | + | 0.7666 | 76.66% |
| Skin irritation | + | 0.5702 | 57.02% |
| Skin corrosion | - | 0.9820 | 98.20% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4362 | 43.62% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5031 | 50.31% |
| skin sensitisation | + | 0.8807 | 88.07% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5516 | 55.16% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6061 | 60.61% |
| Acute Oral Toxicity (c) | IV | 0.4984 | 49.84% |
| Estrogen receptor binding | - | 0.6939 | 69.39% |
| Androgen receptor binding | - | 0.5692 | 56.92% |
| Thyroid receptor binding | - | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | - | 0.8293 | 82.93% |
| Aromatase binding | - | 0.6048 | 60.48% |
| PPAR gamma | - | 0.8525 | 85.25% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.21% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.71% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.19% | 96.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.44% | 99.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.02% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.95% | 99.18% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.54% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.84% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.69% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.37% | 91.11% |
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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| There are no matching plants. |
| PubChem | 11275805 |
| LOTUS | LTS0061458 |
| wikiData | Q104966343 |