8a-Hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | c44fa7a7-1504-4a9f-9cc7-979cdc7f5d31 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8a-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CCC(C2C1(CC(=O)C(=C2)C)O)C(C)C |
| SMILES (Isomeric) | CC1CCC(C2C1(CC(=O)C(=C2)C)O)C(C)C |
| InChI | InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(17)8-14(16)10(3)7-13(12)15/h7,9,11-13,17H,5-6,8H2,1-4H3 |
| InChI Key | CIEQLLZVZRDARL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8333 | 83.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9075 | 90.75% |
| P-glycoprotein inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein substrate | - | 0.7998 | 79.98% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8498 | 84.98% |
| CYP2C9 inhibition | - | 0.8027 | 80.27% |
| CYP2C19 inhibition | - | 0.5800 | 58.00% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.8184 | 81.84% |
| CYP2C8 inhibition | - | 0.9712 | 97.12% |
| CYP inhibitory promiscuity | - | 0.8930 | 89.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4845 | 48.45% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7454 | 74.54% |
| Skin irritation | + | 0.6407 | 64.07% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.7970 | 79.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5075 | 50.75% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | + | 0.5682 | 56.82% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6498 | 64.98% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | - | 0.7199 | 71.99% |
| Androgen receptor binding | - | 0.5640 | 56.40% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | - | 0.7308 | 73.08% |
| Aromatase binding | - | 0.7963 | 79.63% |
| PPAR gamma | - | 0.7164 | 71.64% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 92.23% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.77% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.92% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.28% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.19% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.01% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.80% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.47% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.45% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.76% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73812917 |
| LOTUS | LTS0120979 |
| wikiData | Q104959671 |