Teucdiol E
| Internal ID | 3114d8fc-19b3-4470-b452-2f448a129bc2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1S,4aS,7S,8aS)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol |
| SMILES (Canonical) | CC(CO)C1(CCC2(CCCC(C2C1)(C)O)C)O |
| SMILES (Isomeric) | CC(CO)[C@@]1(CC[C@@]2(CCC[C@]([C@H]2C1)(C)O)C)O |
| InChI | InChI=1S/C15H28O3/c1-11(10-16)15(18)8-7-13(2)5-4-6-14(3,17)12(13)9-15/h11-12,16-18H,4-10H2,1-3H3/t11?,12-,13-,14-,15-/m0/s1 |
| InChI Key | UWRJCJGXGBHOLO-RQLZCWDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1S,4aS,7S,8aS)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol |
| RefChem:188951 |
| CHEBI:206173 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.6100 | 61.00% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5405 | 54.05% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9032 | 90.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6752 | 67.52% |
| BSEP inhibitior | - | 0.7749 | 77.49% |
| P-glycoprotein inhibitior | - | 0.9315 | 93.15% |
| P-glycoprotein substrate | - | 0.8806 | 88.06% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.7555 | 75.55% |
| CYP3A4 inhibition | - | 0.7984 | 79.84% |
| CYP2C9 inhibition | - | 0.5991 | 59.91% |
| CYP2C19 inhibition | - | 0.7870 | 78.70% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.6530 | 65.30% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7093 | 70.93% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | + | 0.6632 | 66.32% |
| Skin irritation | - | 0.7302 | 73.02% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6214 | 62.14% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6446 | 64.46% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7338 | 73.38% |
| Acute Oral Toxicity (c) | III | 0.7953 | 79.53% |
| Estrogen receptor binding | + | 0.5678 | 56.78% |
| Androgen receptor binding | - | 0.7725 | 77.25% |
| Thyroid receptor binding | + | 0.6182 | 61.82% |
| Glucocorticoid receptor binding | - | 0.5087 | 50.87% |
| Aromatase binding | + | 0.5377 | 53.77% |
| PPAR gamma | - | 0.7868 | 78.68% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.7729 | 77.29% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.11% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.71% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.58% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.90% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.28% | 98.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.16% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.07% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.83% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.74% | 91.11% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.39% | 95.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.24% | 92.62% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.05% | 88.81% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.03% | 98.10% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.51% | 100.00% |
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 | 146682639 |
| LOTUS | LTS0147572 |
| wikiData | Q105280522 |