Enhygrolide B
| Internal ID | 26e7b01a-721d-4884-b28a-865b3f9e1d58 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (5E)-5-benzylidene-3-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)furan-2-one |
| SMILES (Canonical) | CC(C)CC1=C(C(=O)OC1=CC2=CC=CC=C2)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | CC(C)CC\1=C(C(=O)O/C1=C/C2=CC=CC=C2)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C22H22O3/c1-15(2)12-19-20(13-17-8-10-18(23)11-9-17)22(24)25-21(19)14-16-6-4-3-5-7-16/h3-11,14-15,23H,12-13H2,1-2H3/b21-14+ |
| InChI Key | YUGFTSVFLSISPM-KGENOOAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O3 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7209 | 72.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8081 | 80.81% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.7474 | 74.74% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8103 | 81.03% |
| P-glycoprotein inhibitior | - | 0.5523 | 55.23% |
| P-glycoprotein substrate | - | 0.8911 | 89.11% |
| CYP3A4 substrate | - | 0.5406 | 54.06% |
| CYP2C9 substrate | + | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.8624 | 86.24% |
| CYP3A4 inhibition | + | 0.5787 | 57.87% |
| CYP2C9 inhibition | + | 0.6094 | 60.94% |
| CYP2C19 inhibition | + | 0.6101 | 61.01% |
| CYP2D6 inhibition | - | 0.8406 | 84.06% |
| CYP1A2 inhibition | + | 0.5531 | 55.31% |
| CYP2C8 inhibition | - | 0.6009 | 60.09% |
| CYP inhibitory promiscuity | + | 0.8937 | 89.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8139 | 81.39% |
| Carcinogenicity (trinary) | Danger | 0.4469 | 44.69% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8011 | 80.11% |
| Skin irritation | - | 0.7298 | 72.98% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7391 | 73.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8048 | 80.48% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | + | 0.5558 | 55.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | III | 0.6098 | 60.98% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.8397 | 83.97% |
| Thyroid receptor binding | - | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | - | 0.5198 | 51.98% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.5849 | 58.49% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.60% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.67% | 83.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.44% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.34% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.20% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.64% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.44% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.67% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.55% | 98.75% |
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 | 139588230 |
| LOTUS | LTS0075425 |
| wikiData | Q105362831 |