(3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one
| Internal ID | c919919e-a557-4fcf-8a7d-47a71759d0bd |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins |
| IUPAC Name | (3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-7-19(2,3)13-16-10(8-9-11(21)25-16)15(24-6)12-14(22)18(23)20(4,5)26-17(12)13/h7-9,14,18,22-23H,1H2,2-6H3/t14-,18-/m0/s1 |
| InChI Key | LHJYVIOTFLVGAF-KSSFIOAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/bdc72c60-83ab-11ee-a8a1-590fae32b2e3.jpg "2D Structure of (3S,4S)-3,4-dihydroxy-5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9215 | 92.15% |
| Caco-2 | + | 0.4939 | 49.39% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7600 | 76.00% |
| P-glycoprotein inhibitior | - | 0.6234 | 62.34% |
| P-glycoprotein substrate | - | 0.7285 | 72.85% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8297 | 82.97% |
| CYP3A4 inhibition | - | 0.5058 | 50.58% |
| CYP2C9 inhibition | - | 0.9192 | 91.92% |
| CYP2C19 inhibition | - | 0.5857 | 58.57% |
| CYP2D6 inhibition | - | 0.8506 | 85.06% |
| CYP1A2 inhibition | - | 0.7533 | 75.33% |
| CYP2C8 inhibition | + | 0.5378 | 53.78% |
| CYP inhibitory promiscuity | - | 0.7604 | 76.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4445 | 44.45% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7319 | 73.19% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5202 | 52.02% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7958 | 79.58% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7063 | 70.63% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.6967 | 69.67% |
| Androgen receptor binding | + | 0.5792 | 57.92% |
| Thyroid receptor binding | + | 0.6950 | 69.50% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.8012 | 80.12% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.7113 | 71.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 97.79% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.79% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.20% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163005037 |
| LOTUS | LTS0021317 |
| wikiData | Q105151812 |