5-Methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen
| Internal ID | f8c2c7a9-e47c-4eae-b86c-59ec21ac6b82 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 5-methoxypsoralens |
| IUPAC Name | 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1 |
| InChI Key | HYFWQORTIZQRLZ-OAHLLOKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 87.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen |
| 9-{[(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one |
| 9-(((2R)-3-butoxy-2-hydroxy-3-methylbutyl)oxy)-4-methoxy-7H-furo(3,2-g)chromen-7-one |
| RefChem:103044 |
| GlyTouCan:G33692TH |
| G33692TH |
| 9-((2R)-3-butoxy-2-hydroxy-3-methylbutoxy)-4-methoxyfuro(3,2-g)chromen-7-one |
| Q27135318 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.5928 | 59.28% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6990 | 69.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.8616 | 86.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7085 | 70.85% |
| P-glycoprotein inhibitior | + | 0.6270 | 62.70% |
| P-glycoprotein substrate | - | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 0.6435 | 64.35% |
| CYP2D6 substrate | - | 0.7811 | 78.11% |
| CYP3A4 inhibition | - | 0.7030 | 70.30% |
| CYP2C9 inhibition | - | 0.6542 | 65.42% |
| CYP2C19 inhibition | - | 0.5747 | 57.47% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.8245 | 82.45% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.8551 | 85.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8392 | 83.92% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6633 | 66.33% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8739 | 87.39% |
| Acute Oral Toxicity (c) | III | 0.4039 | 40.39% |
| Estrogen receptor binding | + | 0.8960 | 89.60% |
| Androgen receptor binding | + | 0.7060 | 70.60% |
| Thyroid receptor binding | + | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.8322 | 83.22% |
| Aromatase binding | + | 0.7141 | 71.41% |
| PPAR gamma | + | 0.8447 | 84.47% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.49% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.02% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.96% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.82% | 97.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.85% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.67% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.80% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.39% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.10% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.90% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.07% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.28% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.51% | 93.65% |
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