Eutypellol A
| Internal ID | 193429b6-f1fa-425f-9e68-914f02d58aba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-[(1S,6R,7S)-3,7-dimethyl-7-bicyclo[4.1.0]hept-2-enyl]propan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O/c1-9-4-5-10-11(8-9)12(10,2)6-3-7-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11+,12+/m1/s1 |
| InChI Key | XLROWUDPZIGXMO-WOPDTQHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O |
| Molecular Weight | 180.29 g/mol |
| Exact Mass | 180.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-((1S,6R,7S)-3,7-dimethyl-7-bicyclo(4.1.0)hept-2-enyl)propan-1-ol |
| 3-[(1S,6R,7S)-3,7-dimethyl-7-bicyclo[4.1.0]hept-2-enyl]propan-1-ol |
| RefChem:139622 |
| CHEBI:218276 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9339 | 93.39% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.8306 | 83.06% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9152 | 91.52% |
| P-glycoprotein inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein substrate | - | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.7079 | 70.79% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.8469 | 84.69% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7653 | 76.53% |
| CYP2C8 inhibition | - | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.8970 | 89.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9287 | 92.87% |
| Eye irritation | + | 0.6325 | 63.25% |
| Skin irritation | - | 0.6504 | 65.04% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5203 | 52.03% |
| skin sensitisation | + | 0.7805 | 78.05% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.8189 | 81.89% |
| Estrogen receptor binding | - | 0.8593 | 85.93% |
| Androgen receptor binding | - | 0.5511 | 55.11% |
| Thyroid receptor binding | - | 0.7683 | 76.83% |
| Glucocorticoid receptor binding | - | 0.6150 | 61.50% |
| Aromatase binding | - | 0.7998 | 79.98% |
| PPAR gamma | - | 0.8727 | 87.27% |
| Honey bee toxicity | - | 0.9555 | 95.55% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7255 | 72.55% |
| Fish aquatic toxicity | + | 0.9275 | 92.75% |
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 | 96.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.52% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.77% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.23% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.10% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.04% | 92.94% |
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 | 139591313 |
| LOTUS | LTS0122951 |
| wikiData | Q105330309 |