(7beta)-3-Eudesmene-7,11-diol (7b-hydroxy-7-epi-a-eudesmol))
| Internal ID | 648f0149-2cb8-4d58-a076-0f1e37c4c755 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C1CC(CC2)(C(C)(C)O)O)C |
| SMILES (Isomeric) | CC1=CCC[C@]2([C@H]1C[C@](CC2)(C(C)(C)O)O)C |
| InChI | InChI=1S/C15H26O2/c1-11-6-5-7-14(4)8-9-15(17,10-12(11)14)13(2,3)16/h6,12,16-17H,5,7-10H2,1-4H3/t12-,14+,15+/m0/s1 |
| InChI Key | PGKALOHOTKMNJR-NWANDNLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:211783 |
| (2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7601 | 76.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5898 | 58.98% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein substrate | - | 0.8575 | 85.75% |
| CYP3A4 substrate | + | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7701 | 77.01% |
| CYP3A4 inhibition | - | 0.8367 | 83.67% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.6142 | 61.42% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8072 | 80.72% |
| CYP2C8 inhibition | - | 0.7986 | 79.86% |
| CYP inhibitory promiscuity | - | 0.8808 | 88.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.5306 | 53.06% |
| Skin irritation | - | 0.5310 | 53.10% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6141 | 61.41% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5642 | 56.42% |
| skin sensitisation | + | 0.5869 | 58.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5106 | 51.06% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | - | 0.7225 | 72.25% |
| Androgen receptor binding | - | 0.7379 | 73.79% |
| Thyroid receptor binding | - | 0.6706 | 67.06% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7042 | 70.42% |
| PPAR gamma | - | 0.8354 | 83.54% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9639 | 96.39% |
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 | 98.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.63% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.57% | 92.94% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.15% | 90.93% |
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 | 156582177 |
| LOTUS | LTS0273583 |
| wikiData | Q105208443 |