3-Methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-1-en-3-ol
| Internal ID | 39ad5465-f482-4bcc-8c60-c152a484f218 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-1-en-3-ol |
| SMILES (Canonical) | CC1CC=C2C(C1(C)CCC(C)(C=C)O)CCCC2(C)C |
| SMILES (Isomeric) | CC1CC=C2C(C1(C)CCC(C)(C=C)O)CCCC2(C)C |
| InChI | InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3 |
| InChI Key | TXBORCBWDUAHAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7849 | 78.49% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4559 | 45.59% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8373 | 83.73% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6440 | 64.40% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.8457 | 84.57% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7598 | 75.98% |
| CYP2C9 inhibition | - | 0.7791 | 77.91% |
| CYP2C19 inhibition | - | 0.7703 | 77.03% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8573 | 85.73% |
| CYP2C8 inhibition | + | 0.4460 | 44.60% |
| CYP inhibitory promiscuity | - | 0.6769 | 67.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8322 | 83.22% |
| Skin irritation | - | 0.6028 | 60.28% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8546 | 85.46% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5046 | 50.46% |
| skin sensitisation | + | 0.7410 | 74.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | III | 0.5867 | 58.67% |
| Estrogen receptor binding | - | 0.5339 | 53.39% |
| Androgen receptor binding | - | 0.5236 | 52.36% |
| Thyroid receptor binding | + | 0.6972 | 69.72% |
| Glucocorticoid receptor binding | + | 0.6543 | 65.43% |
| Aromatase binding | - | 0.5957 | 59.57% |
| PPAR gamma | - | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 97.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.33% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.95% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.18% | 93.99% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.73% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.04% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.99% | 83.82% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.74% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.26% | 91.07% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.66% | 95.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.25% | 95.17% |
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 | 72761351 |
| LOTUS | LTS0160833 |
| wikiData | Q104197902 |