Trichobrasilenol
| Internal ID | 55c77353-2923-498e-8a1a-e40facf9c488 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E)-2-[(1S,3aS,7aS)-1,6,6-trimethyl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ylidene]propan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10-5-6-12-13(10)7-15(3,4)8-14(12)11(2)9-16/h10,12-13,16H,5-9H2,1-4H3/b14-11+/t10-,12-,13-/m0/s1 |
| InChI Key | DJBXKQSFHIRXRM-JRYBIPSHSA-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) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:167379 |
| (2E)-2-[(1S,3aS,7aS)-1,6,6-trimethyloctahydro-4H-inden-4-ylidene]propan-1-ol |
| 2-[(1S,3aS,4E,7aS)-1,6,6-trimethyl-hexahydro-1H-inden-4-ylidene]propan-1-ol |
| 2-[(1S,3aS,4E,7aS)-1,6,6-trimethyl-octahydro-1H-inden-4-ylidene]propan-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.9091 | 90.91% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.8678 | 86.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | - | 0.9139 | 91.39% |
| P-glycoprotein substrate | - | 0.7763 | 77.63% |
| CYP3A4 substrate | + | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.6947 | 69.47% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8460 | 84.60% |
| CYP2C8 inhibition | - | 0.6932 | 69.32% |
| CYP inhibitory promiscuity | - | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6181 | 61.81% |
| Eye corrosion | - | 0.9367 | 93.67% |
| Eye irritation | + | 0.6704 | 67.04% |
| Skin irritation | - | 0.5245 | 52.45% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.7778 | 77.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3639 | 36.39% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7832 | 78.32% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5677 | 56.77% |
| Acute Oral Toxicity (c) | III | 0.7837 | 78.37% |
| Estrogen receptor binding | - | 0.8698 | 86.98% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | - | 0.6363 | 63.63% |
| Glucocorticoid receptor binding | - | 0.7532 | 75.32% |
| Aromatase binding | - | 0.8473 | 84.73% |
| PPAR gamma | - | 0.8484 | 84.84% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.55% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.22% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.34% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.51% | 96.77% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.00% | 98.46% |
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 | 146682173 |
| LOTUS | LTS0091281 |
| wikiData | Q104981933 |