(2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
| Internal ID | 1eb8d452-ea38-4937-bde8-4dd66bdbcbc7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-11-14(4)9-6-8-13(2,3)12(14)7-10-15(11,5)16/h12,16H,1,6-10H2,2-5H3/t12-,14+,15+/m0/s1 |
| InChI Key | SAJLLZGTTHMQBE-NWANDNLSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8437 | 84.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4786 | 47.86% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | - | 0.2356 | 23.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7666 | 76.66% |
| CYP3A4 inhibition | - | 0.7718 | 77.18% |
| CYP2C9 inhibition | - | 0.7840 | 78.40% |
| CYP2C19 inhibition | - | 0.6405 | 64.05% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.8472 | 84.72% |
| CYP2C8 inhibition | - | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.8140 | 81.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.9340 | 93.40% |
| Skin irritation | + | 0.6582 | 65.82% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7092 | 70.92% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | + | 0.6727 | 67.27% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.8879 | 88.79% |
| Estrogen receptor binding | - | 0.7662 | 76.62% |
| Androgen receptor binding | - | 0.6155 | 61.55% |
| Thyroid receptor binding | - | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | - | 0.5519 | 55.19% |
| Aromatase binding | - | 0.7461 | 74.61% |
| PPAR gamma | - | 0.7638 | 76.38% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 95.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.63% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.14% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.02% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.20% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.92% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.24% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
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 | 11746220 |
| LOTUS | LTS0245108 |
| wikiData | Q105248913 |