(1beta,4beta,4abeta,8aalpha)-4,8a-dimethyloctahydronaphthalene-1,4a(2H)-diol
| Internal ID | 9fc6401f-9028-4974-b726-9fc5be5fd967 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol |
| SMILES (Canonical) | CC1CCC(C2(C1(CCCC2)O)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@@]2([C@@]1(CCCC2)O)C)O |
| InChI | InChI=1S/C12H22O2/c1-9-5-6-10(13)11(2)7-3-4-8-12(9,11)14/h9-10,13-14H,3-8H2,1-2H3/t9-,10+,11+,12-/m0/s1 |
| InChI Key | WSPUQWIFSUZMQU-QCNOEVLYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H22O2 |
| Molecular Weight | 198.30 g/mol |
| Exact Mass | 198.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1beta,4beta,4abeta,8aalpha)-4,8a-dimethyloctahydronaphthalene-1,4a(2H)-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8124 | 81.24% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5455 | 54.55% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8451 | 84.51% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.9122 | 91.22% |
| CYP3A4 substrate | + | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.7203 | 72.03% |
| CYP3A4 inhibition | - | 0.8283 | 82.83% |
| CYP2C9 inhibition | - | 0.7746 | 77.46% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | + | 0.6313 | 63.13% |
| CYP2C8 inhibition | - | 0.9585 | 95.85% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | + | 0.5976 | 59.76% |
| Skin irritation | + | 0.5170 | 51.70% |
| Skin corrosion | - | 0.8460 | 84.60% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7094 | 70.94% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.6316 | 63.16% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8641 | 86.41% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.7676 | 76.76% |
| Estrogen receptor binding | - | 0.6434 | 64.34% |
| Androgen receptor binding | - | 0.6428 | 64.28% |
| Thyroid receptor binding | - | 0.7211 | 72.11% |
| Glucocorticoid receptor binding | - | 0.8095 | 80.95% |
| Aromatase binding | - | 0.6621 | 66.21% |
| PPAR gamma | - | 0.8483 | 84.83% |
| Honey bee toxicity | - | 0.9492 | 94.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8914 | 89.14% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.42% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.70% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.56% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.90% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.81% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.44% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.88% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.61% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.09% | 99.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.07% | 96.43% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.02% | 99.29% |
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 | 139589600 |
| LOTUS | LTS0017493 |
| wikiData | Q105312030 |