3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-furan-5-one
| Internal ID | b3b9d4f5-bd00-4ec9-a5af-682fe418d1d3 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-furan-5-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC2=C(COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)CC2=C(COC2=O)[C@@H](C3=CC4=C(C=C3)OCO4)O)O |
| InChI | InChI=1S/C20H18O7/c1-24-16-4-2-11(7-15(16)21)6-13-14(9-25-20(13)23)19(22)12-3-5-17-18(8-12)27-10-26-17/h2-5,7-8,19,21-22H,6,9-10H2,1H3/t19-/m1/s1 |
| InChI Key | FTIOESRDDTYYEC-LJQANCHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O7 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/3-r-13-benzodioxol-5-ylhydroxymethyl-4-3-hydroxy-4-methoxyphenylmethyl-2h-furan-5-one.jpg "2D Structure of 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5192 | 51.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8232 | 82.32% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8162 | 81.62% |
| P-glycoprotein inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein substrate | - | 0.7881 | 78.81% |
| CYP3A4 substrate | + | 0.5547 | 55.47% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | + | 0.8679 | 86.79% |
| CYP2C9 inhibition | + | 0.7250 | 72.50% |
| CYP2C19 inhibition | + | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.5953 | 59.53% |
| CYP1A2 inhibition | - | 0.5234 | 52.34% |
| CYP2C8 inhibition | - | 0.7409 | 74.09% |
| CYP inhibitory promiscuity | + | 0.8791 | 87.91% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4839 | 48.39% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8393 | 83.93% |
| Skin irritation | - | 0.7877 | 78.77% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4268 | 42.68% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7111 | 71.11% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.4757 | 47.57% |
| Estrogen receptor binding | + | 0.8662 | 86.62% |
| Androgen receptor binding | + | 0.6566 | 65.66% |
| Thyroid receptor binding | + | 0.6203 | 62.03% |
| Glucocorticoid receptor binding | + | 0.7399 | 73.99% |
| Aromatase binding | + | 0.5441 | 54.41% |
| PPAR gamma | + | 0.7654 | 76.54% |
| Honey bee toxicity | - | 0.7435 | 74.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.22% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.96% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.63% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.53% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.60% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.55% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.46% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.39% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.12% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.14% | 90.20% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 88.05% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.96% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.26% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.10% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.68% | 96.00% |
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