(4R)-5-hydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one
| Internal ID | 2c5c8a73-ed23-43a6-955b-b31327ab2d3e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (4R)-5-hydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one |
| SMILES (Canonical) | CC1C2=C(CC(=O)O1)C3=C(C=C2O)OC(CC3)(C)C |
| SMILES (Isomeric) | C[C@@H]1C2=C(CC(=O)O1)C3=C(C=C2O)OC(CC3)(C)C |
| InChI | InChI=1S/C15H18O4/c1-8-14-10(6-13(17)18-8)9-4-5-15(2,3)19-12(9)7-11(14)16/h7-8,16H,4-6H2,1-3H3/t8-/m1/s1 |
| InChI Key | OWDVYMGWYSAHII-MRVPVSSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R)-5-hydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r-5-hydroxy-488-trimethyl-14910-tetrahydropyrano43-fchromen-2-one.jpg "2D Structure of (4R)-5-hydroxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.7580 | 75.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7972 | 79.72% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | + | 0.5575 | 55.75% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.7371 | 73.71% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.8194 | 81.94% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.5773 | 57.73% |
| CYP2C8 inhibition | - | 0.8378 | 83.78% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7004 | 70.04% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | + | 0.8442 | 84.42% |
| Skin irritation | - | 0.6875 | 68.75% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6199 | 61.99% |
| Micronuclear | - | 0.8541 | 85.41% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6925 | 69.25% |
| Acute Oral Toxicity (c) | III | 0.6907 | 69.07% |
| Estrogen receptor binding | - | 0.4887 | 48.87% |
| Androgen receptor binding | - | 0.5454 | 54.54% |
| Thyroid receptor binding | + | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.6870 | 68.70% |
| Aromatase binding | - | 0.7387 | 73.87% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 99.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.00% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.39% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.24% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.24% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.59% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162847441 |
| LOTUS | LTS0101034 |
| wikiData | Q105201945 |