3,3a,7a-Tribenzyl-3-hydroxy-7-phenyl-6,7-dihydrofuro[3,2-b]pyran-2,5-dione
| Internal ID | 61d27189-245e-4370-bd8a-997f2f0ecc97 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3,3a,7a-tribenzyl-3-hydroxy-7-phenyl-6,7-dihydrofuro[3,2-b]pyran-2,5-dione |
| SMILES (Canonical) | C1C(C2(C(C(C(=O)O2)(CC3=CC=CC=C3)O)(OC1=O)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6 |
| SMILES (Isomeric) | C1C(C2(C(C(C(=O)O2)(CC3=CC=CC=C3)O)(OC1=O)CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6 |
| InChI | InChI=1S/C34H30O5/c35-30-21-29(28-19-11-4-12-20-28)33(23-26-15-7-2-8-16-26)34(38-30,24-27-17-9-3-10-18-27)32(37,31(36)39-33)22-25-13-5-1-6-14-25/h1-20,29,37H,21-24H2 |
| InChI Key | XLRCLSLEAITOGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H30O5 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3,3a,7a-Tribenzyl-3-hydroxy-7-phenyl-6,7-dihydrofuro[3,2-b]pyran-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/33a7a-tribenzyl-3-hydroxy-7-phenyl-67-dihydrofuro32-bpyran-25-dione.jpg "2D Structure of 3,3a,7a-Tribenzyl-3-hydroxy-7-phenyl-6,7-dihydrofuro[3,2-b]pyran-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9420 | 94.20% |
| Caco-2 | - | 0.7339 | 73.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8302 | 83.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.8780 | 87.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | + | 0.6079 | 60.79% |
| P-glycoprotein substrate | - | 0.8692 | 86.92% |
| CYP3A4 substrate | + | 0.5148 | 51.48% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.7292 | 72.92% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8753 | 87.53% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.9440 | 94.40% |
| CYP2C8 inhibition | - | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.7446 | 74.46% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7064 | 70.64% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6770 | 67.70% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.3446 | 34.46% |
| Estrogen receptor binding | + | 0.7300 | 73.00% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | - | 0.5609 | 56.09% |
| Glucocorticoid receptor binding | - | 0.4732 | 47.32% |
| Aromatase binding | - | 0.5552 | 55.52% |
| PPAR gamma | + | 0.5521 | 55.21% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
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 | 94.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.89% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.23% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.29% | 94.62% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.80% | 92.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.44% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.39% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74930447 |
| LOTUS | LTS0028991 |
| wikiData | Q105330292 |