7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-bis((3,3-dimethyloxiranyl)methoxy)-
| Internal ID | 91aa37f3-37de-466a-bbfb-eae797fed94c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 4,9-bis[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)OCC5C(O5)(C)C)C |
| SMILES (Isomeric) | CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)OCC5C(O5)(C)C)C |
| InChI | InChI=1S/C21H22O7/c1-20(2)13(27-20)9-24-16-11-5-6-15(22)26-18(11)19(17-12(16)7-8-23-17)25-10-14-21(3,4)28-14/h5-8,13-14H,9-10H2,1-4H3 |
| InChI Key | ZQVSNPBYAYVIGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 83.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-bis((3,3-dimethyloxiranyl)methoxy)- |
| DTXSID10998343 |
| 4,9-Bis[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | + | 0.5971 | 59.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6755 | 67.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein inhibitior | + | 0.6599 | 65.99% |
| P-glycoprotein substrate | - | 0.7726 | 77.26% |
| CYP3A4 substrate | + | 0.5250 | 52.50% |
| CYP2C9 substrate | - | 0.6882 | 68.82% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.7124 | 71.24% |
| CYP2C9 inhibition | - | 0.6973 | 69.73% |
| CYP2C19 inhibition | + | 0.6283 | 62.83% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | - | 0.6366 | 63.66% |
| CYP2C8 inhibition | + | 0.5362 | 53.62% |
| CYP inhibitory promiscuity | - | 0.5535 | 55.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4662 | 46.62% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8322 | 83.22% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7124 | 71.24% |
| skin sensitisation | - | 0.6264 | 62.64% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6839 | 68.39% |
| Acute Oral Toxicity (c) | III | 0.5418 | 54.18% |
| Estrogen receptor binding | + | 0.8000 | 80.00% |
| Androgen receptor binding | + | 0.7991 | 79.91% |
| Thyroid receptor binding | + | 0.6985 | 69.85% |
| Glucocorticoid receptor binding | + | 0.7987 | 79.87% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | + | 0.6924 | 69.24% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 | 96.14% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.38% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.55% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 92.07% | 94.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.84% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.07% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.70% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.02% | 96.09% |
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