(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
| Internal ID | 3fb53c3a-cd5c-41f0-b45c-95d4ae754212 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol |
| SMILES (Canonical) | CC12CCCC(C1CC(CC2)C(C)(C)O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@H]([C@@H]1C[C@@H](CC2)C(C)(C)O)O |
| InChI | InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3/t10-,11+,12-,14-/m1/s1 |
| InChI Key | PYDYAPFBFDTVMM-GFQSEFKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H26O2 |
| Molecular Weight | 226.35 g/mol |
| Exact Mass | 226.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6680 | 66.80% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5736 | 57.36% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.9151 | 91.51% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | - | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.8269 | 82.69% |
| CYP2C19 inhibition | - | 0.8244 | 82.44% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.5339 | 53.39% |
| CYP2C8 inhibition | - | 0.7264 | 72.64% |
| CYP inhibitory promiscuity | - | 0.9366 | 93.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9553 | 95.53% |
| Eye irritation | + | 0.6532 | 65.32% |
| Skin irritation | - | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7321 | 73.21% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.6178 | 61.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6565 | 65.65% |
| Acute Oral Toxicity (c) | III | 0.9222 | 92.22% |
| Estrogen receptor binding | - | 0.5538 | 55.38% |
| Androgen receptor binding | - | 0.6919 | 69.19% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | + | 0.5427 | 54.27% |
| Aromatase binding | - | 0.7449 | 74.49% |
| PPAR gamma | - | 0.8225 | 82.25% |
| Honey bee toxicity | - | 0.7676 | 76.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9015 | 90.15% |
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 | 99.21% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.80% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.11% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.13% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.12% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.85% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.40% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.18% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.69% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.66% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.61% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.27% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.77% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.76% | 95.88% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.62% | 95.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.51% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.36% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.08% | 82.69% |
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compound!
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