[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate
| Internal ID | 01cc826b-3cbf-412f-a4cd-e06d0d8a86ab |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1 |
| InChI Key | YLXXSWJDIFLXSG-MRXNPFEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/67274600-26f6-11ee-aa6f-efb6069fb67e.jpg "2D Structure of [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.7992 | 79.92% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6115 | 61.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9748 | 97.48% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4818 | 48.18% |
| P-glycoprotein inhibitior | + | 0.7039 | 70.39% |
| P-glycoprotein substrate | - | 0.6811 | 68.11% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.5753 | 57.53% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.6568 | 65.68% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.5184 | 51.84% |
| CYP2C8 inhibition | - | 0.5975 | 59.75% |
| CYP inhibitory promiscuity | - | 0.8747 | 87.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.7199 | 71.99% |
| Skin irritation | - | 0.8021 | 80.21% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7603 | 76.03% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7347 | 73.47% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.7843 | 78.43% |
| Androgen receptor binding | + | 0.6349 | 63.49% |
| Thyroid receptor binding | - | 0.4901 | 49.01% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.5550 | 55.50% |
| PPAR gamma | + | 0.8013 | 80.13% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 | 99.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.33% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.04% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.03% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.26% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.20% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.68% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.58% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.44% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.14% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.04% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.58% | 90.71% |
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 | 11068391 |
| NPASS | NPC294365 |
| ChEMBL | CHEMBL518222 |