Anaephene B
| Internal ID | d2efdefe-5ce7-49c9-b4fd-130c42f34d1d |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 3-[(E)-undec-5-en-10-ynyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O/c1-2-3-4-5-6-7-8-9-10-12-16-13-11-14-17(18)15-16/h1,6-7,11,13-15,18H,3-5,8-10,12H2/b7-6+ |
| InChI Key | ONAACYBLFDMUOW-VOTSOKGWSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H22O |
| Molecular Weight | 242.36 g/mol |
| Exact Mass | 242.167065321 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 | 8 |
| CHEMBL4566982 |
| DTXSID401047342 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7484 | 74.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.7968 | 79.68% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5763 | 57.63% |
| P-glycoprotein inhibitior | - | 0.9022 | 90.22% |
| P-glycoprotein substrate | - | 0.8124 | 81.24% |
| CYP3A4 substrate | + | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | + | 0.3581 | 35.81% |
| CYP3A4 inhibition | - | 0.5188 | 51.88% |
| CYP2C9 inhibition | - | 0.6491 | 64.91% |
| CYP2C19 inhibition | - | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | + | 0.5577 | 55.77% |
| CYP2C8 inhibition | + | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | + | 0.6377 | 63.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6439 | 64.39% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | + | 0.8729 | 87.29% |
| Eye irritation | - | 0.6184 | 61.84% |
| Skin irritation | + | 0.7426 | 74.26% |
| Skin corrosion | + | 0.5939 | 59.39% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7245 | 72.45% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | + | 0.8628 | 86.28% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5893 | 58.93% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8145 | 81.45% |
| Acute Oral Toxicity (c) | III | 0.6588 | 65.88% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | - | 0.5225 | 52.25% |
| Thyroid receptor binding | + | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | - | 0.5051 | 50.51% |
| Aromatase binding | + | 0.5315 | 53.15% |
| PPAR gamma | + | 0.8594 | 85.94% |
| Honey bee toxicity | - | 0.9432 | 94.32% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 | 96.83% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.28% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.68% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 91.73% | 96.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.26% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.03% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.65% | 99.35% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.93% | 99.18% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.46% | 93.04% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.04% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
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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| PubChem | 146683877 |
| LOTUS | LTS0150829 |
| wikiData | Q104246502 |