3-[3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one
| Internal ID | 95e4f6b0-06b5-40ee-b405-6fe11624c9cf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O7/c1-26(2)8-7-14-9-16(19(29)13-20(14)33-26)11-21-24(30)23(25(31)32-21)15-5-6-18(28)17(10-15)12-22-27(3,4)34-22/h5-6,9-11,13,22,28-30H,7-8,12H2,1-4H3 |
| InChI Key | IGUWYEUYODJLIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O7 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5107ffc0-852d-11ee-807c-5123faf573c5.jpg "2D Structure of 3-[3-[(3,3-Dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.7191 | 71.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7660 | 76.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.8457 | 84.57% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | - | 0.6564 | 65.64% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | + | 0.6064 | 60.64% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.5671 | 56.71% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6180 | 61.80% |
| CYP2D6 inhibition | - | 0.8737 | 87.37% |
| CYP1A2 inhibition | - | 0.6209 | 62.09% |
| CYP2C8 inhibition | + | 0.7453 | 74.53% |
| CYP inhibitory promiscuity | - | 0.5360 | 53.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4691 | 46.91% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8534 | 85.34% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4063 | 40.63% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5892 | 58.92% |
| skin sensitisation | - | 0.7744 | 77.44% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | I | 0.4113 | 41.13% |
| Estrogen receptor binding | + | 0.8637 | 86.37% |
| Androgen receptor binding | + | 0.7831 | 78.31% |
| Thyroid receptor binding | + | 0.7436 | 74.36% |
| Glucocorticoid receptor binding | + | 0.8852 | 88.52% |
| Aromatase binding | + | 0.7481 | 74.81% |
| PPAR gamma | + | 0.8052 | 80.52% |
| Honey bee toxicity | - | 0.7734 | 77.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.98% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.70% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.07% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.04% | 99.15% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.91% | 97.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.66% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.84% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.63% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.08% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162886839 |
| LOTUS | LTS0043297 |
| wikiData | Q105112823 |