(3S,5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]oxolan-2-one
| Internal ID | fc1141e8-7ee1-40c2-a191-e2da35730b42 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (3S,5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]oxolan-2-one |
| SMILES (Canonical) | CC(=CCC1=C(C=C(C=C1)C2CC(=CC3=CC=C(C=C3)O)OC2=O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=C(C=C1)[C@@H]2C/C(=C/C3=CC=C(C=C3)O)/OC2=O)O)C |
| InChI | InChI=1S/C22H22O4/c1-14(2)3-6-16-7-8-17(12-21(16)24)20-13-19(26-22(20)25)11-15-4-9-18(23)10-5-15/h3-5,7-12,20,23-24H,6,13H2,1-2H3/b19-11-/t20-/m0/s1 |
| InChI Key | CKXDJBIVHGLXSZ-FJZBCQJGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s5z-3-3-hydroxy-4-3-methylbut-2-enylphenyl-5-4-hydroxyphenylmethylideneoxolan-2-one.jpg "2D Structure of (3S,5Z)-3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-[(4-hydroxyphenyl)methylidene]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.5219 | 52.19% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8960 | 89.60% |
| OATP2B1 inhibitior | - | 0.7184 | 71.84% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.8741 | 87.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8933 | 89.33% |
| P-glycoprotein inhibitior | + | 0.6751 | 67.51% |
| P-glycoprotein substrate | - | 0.7886 | 78.86% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | + | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6696 | 66.96% |
| CYP2C9 inhibition | + | 0.8345 | 83.45% |
| CYP2C19 inhibition | + | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.8028 | 80.28% |
| CYP1A2 inhibition | + | 0.6943 | 69.43% |
| CYP2C8 inhibition | + | 0.4502 | 45.02% |
| CYP inhibitory promiscuity | + | 0.9244 | 92.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8435 | 84.35% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7573 | 75.73% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.6587 | 65.87% |
| skin sensitisation | - | 0.6357 | 63.57% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6351 | 63.51% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | + | 0.9152 | 91.52% |
| Androgen receptor binding | + | 0.8060 | 80.60% |
| Thyroid receptor binding | - | 0.4912 | 49.12% |
| Glucocorticoid receptor binding | + | 0.7729 | 77.29% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.8268 | 82.68% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.62% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.44% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.22% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.50% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.68% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.85% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.46% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.01% | 96.12% |
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 | 163046002 |
| LOTUS | LTS0154329 |
| wikiData | Q104962998 |