4,8a-Dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a,7-triol
| Internal ID | b71339cd-a816-4cc2-a35b-ad34c30dc2e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O3/c1-8-3-4-10(14)11(2)7-9(13)5-6-12(8,11)15/h8-10,13-15H,3-7H2,1-2H3 |
| InChI Key | TVBXZYIQQHPCFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4915 | 49.15% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8794 | 87.94% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.7818 | 78.18% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.7203 | 72.03% |
| CYP3A4 inhibition | - | 0.8195 | 81.95% |
| CYP2C9 inhibition | - | 0.7492 | 74.92% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.6208 | 62.08% |
| CYP2C8 inhibition | - | 0.9205 | 92.05% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5917 | 59.17% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.5359 | 53.59% |
| Skin irritation | + | 0.5307 | 53.07% |
| Skin corrosion | - | 0.8527 | 85.27% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7535 | 75.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5540 | 55.40% |
| skin sensitisation | - | 0.7078 | 70.78% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8641 | 86.41% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6563 | 65.63% |
| Acute Oral Toxicity (c) | III | 0.6612 | 66.12% |
| Estrogen receptor binding | - | 0.6125 | 61.25% |
| Androgen receptor binding | - | 0.6624 | 66.24% |
| Thyroid receptor binding | - | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | - | 0.7031 | 70.31% |
| Aromatase binding | - | 0.7152 | 71.52% |
| PPAR gamma | - | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9260 | 92.60% |
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 | 94.79% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.20% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.44% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.04% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.43% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.32% | 96.43% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.56% | 89.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.54% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.81% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.80% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.45% | 95.93% |
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 | 162816104 |
| LOTUS | LTS0002386 |
| wikiData | Q104197854 |