Dihydrofusarubin B
| Internal ID | e3d46757-a1ae-49cd-bb35-2ecba1b6aafd |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7+,15+/m1/s1 |
| InChI Key | QAZUIAWXSOSLDF-NVZATHNXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CL6EYX2B3S |
| DIHYDROFUSARUBIN-B |
| 67576-71-0 |
| 1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE, 3,4,4A,10A-TETRAHYDRO-3,6,9-TRIHYDROXY-7-METHOXY-3-METHYL-, (3R,4AS,10AS)-REL-(+)- |
| REL-(+)-(3R,4AS,10AS)-3,4,4A,10A-TETRAHYDRO-3,6,9-TRIHYDROXY-7-METHOXY-3-METHYL-1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9528 | 95.28% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6802 | 68.02% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | - | 0.9174 | 91.74% |
| P-glycoprotein substrate | - | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.6022 | 60.22% |
| CYP2C9 substrate | + | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.7600 | 76.00% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8862 | 88.62% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | + | 0.5369 | 53.69% |
| CYP2C8 inhibition | - | 0.6649 | 66.49% |
| CYP inhibitory promiscuity | - | 0.9656 | 96.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.6819 | 68.19% |
| Skin irritation | - | 0.7841 | 78.41% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8419 | 84.19% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5170 | 51.70% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | + | 0.7901 | 79.01% |
| Thyroid receptor binding | + | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | + | 0.9281 | 92.81% |
| Aromatase binding | - | 0.6568 | 65.68% |
| PPAR gamma | + | 0.6267 | 62.67% |
| Honey bee toxicity | - | 0.8554 | 85.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 99.51% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.18% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.81% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.84% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.71% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.14% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.67% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.62% | 92.68% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.62% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162623801 |
| LOTUS | LTS0215825 |
| wikiData | Q105217685 |