(2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-2,3-dihydrofuro[2,3-h]chromen-4-one
| Internal ID | 96d6ecd0-59ad-45f1-b2f4-30bb9df3f554 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Furanoflavonoids and dihydrofuranoflavonoids |
| IUPAC Name | (2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-2,3-dihydrofuro[2,3-h]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O7/c1-22-19-16(21)15-11(20)7-13(26-17(15)10-4-5-23-18(10)19)9-2-3-12-14(6-9)25-8-24-12/h2-6,13,21H,7-8H2,1H3/t13-/m0/s1 |
| InChI Key | NDRSNJAZIATHAK-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14O7 |
| Molecular Weight | 354.30 g/mol |
| Exact Mass | 354.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 87.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-2,3-dihydrofuro[2,3-h]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-13-benzodioxol-5-yl-5-hydroxy-6-methoxy-23-dihydrofuro23-hchromen-4-one.jpg "2D Structure of (2S)-2-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-2,3-dihydrofuro[2,3-h]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | + | 0.5568 | 55.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8191 | 81.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7117 | 71.17% |
| P-glycoprotein inhibitior | + | 0.7171 | 71.71% |
| P-glycoprotein substrate | - | 0.8592 | 85.92% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8113 | 81.13% |
| CYP3A4 inhibition | + | 0.7399 | 73.99% |
| CYP2C9 inhibition | + | 0.8439 | 84.39% |
| CYP2C19 inhibition | + | 0.7877 | 78.77% |
| CYP2D6 inhibition | + | 0.5608 | 56.08% |
| CYP1A2 inhibition | - | 0.6483 | 64.83% |
| CYP2C8 inhibition | - | 0.6013 | 60.13% |
| CYP inhibitory promiscuity | + | 0.7647 | 76.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3948 | 39.48% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.7071 | 70.71% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6460 | 64.60% |
| Micronuclear | + | 0.8233 | 82.33% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | I | 0.4128 | 41.28% |
| Estrogen receptor binding | + | 0.9070 | 90.70% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.7620 | 76.20% |
| Aromatase binding | - | 0.5803 | 58.03% |
| PPAR gamma | + | 0.8584 | 85.84% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8388 | 83.88% |
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 | 99.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.95% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.01% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.20% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.01% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.06% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.49% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.74% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.05% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.78% | 98.75% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.65% | 82.67% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.00% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.34% | 99.17% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.64% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
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 | 162966864 |
| LOTUS | LTS0027574 |
| wikiData | Q105177694 |