Laurinterol
| Internal ID | 019a4b77-196f-4eff-bdfd-95d1f5aee9c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-bromo-2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylphenol |
| SMILES (Canonical) | CC1=CC(=C(C=C1Br)C2(CCC3C2(C3)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1Br)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O |
| InChI | InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1 |
| InChI Key | UGGAHNIITODSKB-ONERCXAPSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:66555 |
| AKOS040747014 |
| C17136 |
| Q27135165 |
| 4-bromo-2-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-5-methylphenol |
| 4-bromo-2-[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-5-methylphenol |
| Phenol, 4-bromo-2-[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-5-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.9095 | 90.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6392 | 63.92% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein substrate | - | 0.8580 | 85.80% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | + | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3970 | 39.70% |
| CYP3A4 inhibition | - | 0.8293 | 82.93% |
| CYP2C9 inhibition | + | 0.5280 | 52.80% |
| CYP2C19 inhibition | - | 0.6659 | 66.59% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | + | 0.5614 | 56.14% |
| CYP2C8 inhibition | - | 0.5731 | 57.31% |
| CYP inhibitory promiscuity | - | 0.5506 | 55.06% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6001 | 60.01% |
| Carcinogenicity (trinary) | Danger | 0.4110 | 41.10% |
| Eye corrosion | - | 0.9636 | 96.36% |
| Eye irritation | + | 0.7701 | 77.01% |
| Skin irritation | - | 0.6479 | 64.79% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4779 | 47.79% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5703 | 57.03% |
| skin sensitisation | - | 0.7692 | 76.92% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8683 | 86.83% |
| Acute Oral Toxicity (c) | III | 0.5652 | 56.52% |
| Estrogen receptor binding | - | 0.4756 | 47.56% |
| Androgen receptor binding | + | 0.5275 | 52.75% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6608 | 66.08% |
| PPAR gamma | - | 0.5374 | 53.74% |
| Honey bee toxicity | - | 0.9583 | 95.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.17% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.74% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.52% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.27% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.76% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.14% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.84% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.36% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.90% | 93.04% |
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 | 11471955 |
| LOTUS | LTS0235667 |
| wikiData | Q27135165 |