5-(6-Bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
| Internal ID | 9f3e282f-4632-4821-9547-ea9a12139315 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-(6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,16-17,22H,1,8-13H2,2-6H3 |
| InChI Key | ANWHCRZHFKQLIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33BrO |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 368.17148 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7233 | 72.33% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5448 | 54.48% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6226 | 62.26% |
| P-glycoprotein inhibitior | - | 0.7518 | 75.18% |
| P-glycoprotein substrate | - | 0.8630 | 86.30% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.6887 | 68.87% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.8377 | 83.77% |
| CYP2C8 inhibition | - | 0.6338 | 63.38% |
| CYP inhibitory promiscuity | - | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6600 | 66.00% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8603 | 86.03% |
| Skin irritation | - | 0.6442 | 64.42% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3880 | 38.80% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6197 | 61.97% |
| skin sensitisation | + | 0.6092 | 60.92% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5852 | 58.52% |
| Acute Oral Toxicity (c) | III | 0.5865 | 58.65% |
| Estrogen receptor binding | + | 0.5852 | 58.52% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | + | 0.5740 | 57.40% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.11% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 93.45% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.95% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.61% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.33% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.76% | 99.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.60% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.37% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051916 |
| LOTUS | LTS0114725 |
| wikiData | Q104915480 |