Terrestrol E
| Internal ID | f7876b30-5d20-4460-b134-683d1505880f |
| Taxonomy | Benzenoids > Phenols > 4-alkoxyphenols |
| IUPAC Name | 2-[[4-hydroxy-3-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol |
| SMILES (Canonical) | C1=CC(=C(C=C1O)COC2=CC(=C(C=C2)O)CO)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1O)COC2=CC(=C(C=C2)O)CO)O |
| InChI | InChI=1S/C14H14O5/c15-7-9-6-12(2-4-13(9)17)19-8-10-5-11(16)1-3-14(10)18/h1-6,15-18H,7-8H2 |
| InChI Key | ZFWUTOCTSAZAKK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 2-[[4-hydroxy-3-(hydroxymethyl)phenoxy]methyl]benzene-1,4-diol |
| 2-((4-Hydroxy-3-(Hydroxymethyl)Phenoxy)Methyl)Benzene-1,4-Diol |
| RefChem:188100 |
| 1005338-80-6 |
| CHEMBL256964 |
| CHEBI:203505 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8642 | 86.42% |
| Caco-2 | - | 0.5842 | 58.42% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8059 | 80.59% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7018 | 70.18% |
| P-glycoprotein inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein substrate | - | 0.9670 | 96.70% |
| CYP3A4 substrate | - | 0.6022 | 60.22% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.3663 | 36.63% |
| CYP3A4 inhibition | - | 0.7164 | 71.64% |
| CYP2C9 inhibition | - | 0.6729 | 67.29% |
| CYP2C19 inhibition | + | 0.5416 | 54.16% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | + | 0.6985 | 69.85% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | + | 0.7505 | 75.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.9774 | 97.74% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3848 | 38.48% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6501 | 65.01% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6319 | 63.19% |
| Acute Oral Toxicity (c) | III | 0.7494 | 74.94% |
| Estrogen receptor binding | + | 0.9133 | 91.33% |
| Androgen receptor binding | + | 0.8169 | 81.69% |
| Thyroid receptor binding | + | 0.6748 | 67.48% |
| Glucocorticoid receptor binding | + | 0.7056 | 70.56% |
| Aromatase binding | + | 0.8458 | 84.58% |
| PPAR gamma | + | 0.8889 | 88.89% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
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 | 98.99% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.35% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.75% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.82% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.25% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.41% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.89% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.04% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.66% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 80.51% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24770505 |
| LOTUS | LTS0215317 |
| wikiData | Q77378244 |