4-(2,4,7-Trioxa-bicyclo(4.1.0)heptan-3-yl)phenol
| Internal ID | 45bc6c7b-aaf7-4036-8a55-3bfda15b9f19 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 4-(2,4,7-trioxabicyclo[4.1.0]heptan-3-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c11-7-3-1-6(2-4-7)9-12-5-8-10(13-8)14-9/h1-4,8-11H,5H2 |
| InChI Key | VAVWPUISYXXUCV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:141302 |
| 4-(2,4,7-trioxabicyclo[4.1.0]heptan-3-yl)phenol |
| 4-(2,4,7-trioxa-bicyclo[4.1.0]heptan-3-yl) phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9505 | 95.05% |
| Caco-2 | + | 0.8086 | 80.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein substrate | - | 0.9361 | 93.61% |
| CYP3A4 substrate | - | 0.5798 | 57.98% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7060 | 70.60% |
| CYP3A4 inhibition | - | 0.8205 | 82.05% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.8737 | 87.37% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | + | 0.5071 | 50.71% |
| CYP inhibitory promiscuity | - | 0.8439 | 84.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5059 | 50.59% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | + | 0.9327 | 93.27% |
| Skin irritation | - | 0.5358 | 53.58% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7169 | 71.69% |
| Micronuclear | - | 0.5160 | 51.60% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | - | 0.8028 | 80.28% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7032 | 70.32% |
| Acute Oral Toxicity (c) | III | 0.5380 | 53.80% |
| Estrogen receptor binding | - | 0.6067 | 60.67% |
| Androgen receptor binding | + | 0.5342 | 53.42% |
| Thyroid receptor binding | - | 0.6985 | 69.85% |
| Glucocorticoid receptor binding | - | 0.9036 | 90.36% |
| Aromatase binding | - | 0.7648 | 76.48% |
| PPAR gamma | - | 0.5901 | 59.01% |
| Honey bee toxicity | - | 0.9314 | 93.14% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5274 | 52.74% |
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 | 92.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.79% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.36% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.43% | 96.09% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.32% | 88.48% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.30% | 98.35% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.03% | 85.00% |
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 | 129834614 |
| LOTUS | LTS0224103 |
| wikiData | Q77484294 |