Anaephene A
| Internal ID | d2642079-038c-410c-a3de-38d9953841aa |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 3-[(E)-non-5-enyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h4-5,9,11-13,16H,2-3,6-8,10H2,1H3/b5-4+ |
| InChI Key | ACGPFWZDANXQSU-SNAWJCMRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| DTXSID501046204 |
| 3-((E)-non-5-enyl)phenol |
| 3-[(E)-non-5-enyl]phenol |
| RefChem:112502 |
| DTXCID201528073 |
| (E)-3-(non-5-en-1-yl)phenol |
| CHEMBL4470418 |
| CHEBI:214460 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9315 | 93.15% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.7644 | 76.44% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4939 | 49.39% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.6227 | 62.27% |
| CYP3A4 substrate | - | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.3567 | 35.67% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.7367 | 73.67% |
| CYP2C19 inhibition | - | 0.6127 | 61.27% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | + | 0.6748 | 67.48% |
| CYP2C8 inhibition | + | 0.6600 | 66.00% |
| CYP inhibitory promiscuity | + | 0.5892 | 58.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.6004 | 60.04% |
| Eye corrosion | + | 0.9413 | 94.13% |
| Eye irritation | + | 0.9591 | 95.91% |
| Skin irritation | + | 0.7116 | 71.16% |
| Skin corrosion | + | 0.7065 | 70.65% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | + | 0.9323 | 93.23% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6091 | 60.91% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8244 | 82.44% |
| Acute Oral Toxicity (c) | III | 0.8175 | 81.75% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | - | 0.6263 | 62.63% |
| Thyroid receptor binding | + | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | - | 0.7033 | 70.33% |
| Aromatase binding | - | 0.5241 | 52.41% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.26% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.91% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.64% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.44% | 91.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.13% | 91.49% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.47% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.00% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 81.54% | 89.76% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.16% | 99.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.70% | 93.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.62% | 96.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.35% | 98.35% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.27% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.19% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683878 |
| LOTUS | LTS0202819 |
| wikiData | Q104246506 |