Eut-guaiane sesquiterpene
| Internal ID | 5422d657-7089-440e-b7d9-09c99b37cb44 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (4aR,8aS)-3-(hydroxymethyl)-8,8a-dimethyl-4,4a,5,6-tetrahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-9-4-3-5-10-6-11-12(8-16)14(17)18-13(11)7-15(9,10)2/h4,7,10,16H,3,5-6,8H2,1-2H3/t10-,15+/m1/s1 |
| InChI Key | LTYKNMYXRSIDAL-BMIGLBTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8824 | 88.24% |
| Blood Brain Barrier | + | 0.6781 | 67.81% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6367 | 63.67% |
| P-glycoprotein inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein substrate | - | 0.8746 | 87.46% |
| CYP3A4 substrate | + | 0.5623 | 56.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.7914 | 79.14% |
| CYP2C19 inhibition | - | 0.7600 | 76.00% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | + | 0.5539 | 55.39% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.5396 | 53.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4652 | 46.52% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | + | 0.4893 | 48.93% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4699 | 46.99% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7768 | 77.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5309 | 53.09% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | - | 0.5157 | 51.57% |
| Androgen receptor binding | - | 0.5054 | 50.54% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | + | 0.6053 | 60.53% |
| Aromatase binding | - | 0.6412 | 64.12% |
| PPAR gamma | + | 0.6800 | 68.00% |
| Honey bee toxicity | - | 0.9275 | 92.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 96.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.40% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.79% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 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 | 139591628 |
| LOTUS | LTS0240465 |
| wikiData | Q105157270 |