4-Hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]furan-2-one
| Internal ID | e39bc499-6b88-4dc0-bbc8-b7469628b8a3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O6/c1-15(2)5-6-16-11-18(7-8-20(16)28)24-25(30)23(32-26(24)31)13-19-12-17-9-10-27(3,4)33-22(17)14-21(19)29/h5,7-8,11-14,28-30H,6,9-10H2,1-4H3 |
| InChI Key | LQXOQQDQMGUPAV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H28O6 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d0272410-858c-11ee-95a9-f9b733b7e435.jpg "2D Structure of 4-Hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6478 | 64.78% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8071 | 80.71% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | - | 0.2571 | 25.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein substrate | - | 0.6635 | 66.35% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.6998 | 69.98% |
| CYP2C9 inhibition | + | 0.5894 | 58.94% |
| CYP2C19 inhibition | - | 0.5324 | 53.24% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | - | 0.6881 | 68.81% |
| CYP2C8 inhibition | + | 0.5893 | 58.93% |
| CYP inhibitory promiscuity | + | 0.5368 | 53.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4659 | 46.59% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.6985 | 69.85% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3686 | 36.86% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7799 | 77.99% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | I | 0.4540 | 45.40% |
| Estrogen receptor binding | + | 0.9061 | 90.61% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | + | 0.7387 | 73.87% |
| Glucocorticoid receptor binding | + | 0.8575 | 85.75% |
| Aromatase binding | + | 0.7579 | 75.79% |
| PPAR gamma | + | 0.8804 | 88.04% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 99.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.86% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.30% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.23% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.32% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.89% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.45% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.68% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.55% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.13% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
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 | 163069480 |
| LOTUS | LTS0088671 |
| wikiData | Q105155956 |