5-methoxydihydrofusarubin B
| Internal ID | 0d85b894-e362-42ad-824b-6bae68def576 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,4aS,5R,10aS)-3,6,9-trihydroxy-5,7-dimethoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo[g]isochromen-10-one |
| SMILES (Canonical) | CC1(CC2C(CO1)C(=O)C3=C(C2OC)C(=C(C=C3O)OC)O)O |
| SMILES (Isomeric) | C[C@@]1(C[C@H]2[C@@H](CO1)C(=O)C3=C([C@@H]2OC)C(=C(C=C3O)OC)O)O |
| InChI | InChI=1S/C16H20O7/c1-16(20)5-7-8(6-23-16)13(18)11-9(17)4-10(21-2)14(19)12(11)15(7)22-3/h4,7-8,15,17,19-20H,5-6H2,1-3H3/t7-,8+,15+,16+/m0/s1 |
| InChI Key | GNMIZFQDJYXQMB-POVIXMMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3R,4aS,5R,10aS)-3,6,9-trihydroxy-5,7-dimethoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo[g]isochromen-10-one |
| (3R,4aS,5R,10aS)-3,6,9-trihydroxy-5,7-dimethoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo(g)isochromen-10-one |
| RefChem:103057 |
| CHEBI:199640 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | + | 0.5812 | 58.12% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6666 | 66.66% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8680 | 86.80% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7425 | 74.25% |
| P-glycoprotein inhibitior | - | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.7093 | 70.93% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | + | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.7520 | 75.20% |
| CYP2C9 inhibition | - | 0.9395 | 93.95% |
| CYP2C19 inhibition | - | 0.9092 | 90.92% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | + | 0.7200 | 72.00% |
| CYP2C8 inhibition | - | 0.6272 | 62.72% |
| CYP inhibitory promiscuity | - | 0.9515 | 95.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7046 | 70.46% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7645 | 76.45% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5420 | 54.20% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5573 | 55.73% |
| Acute Oral Toxicity (c) | III | 0.5993 | 59.93% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | + | 0.7339 | 73.39% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.9207 | 92.07% |
| Aromatase binding | - | 0.6989 | 69.89% |
| PPAR gamma | + | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.7964 | 79.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 | 99.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.28% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.93% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.88% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.23% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.13% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.98% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.85% | 91.07% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.39% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54756973 |
| LOTUS | LTS0058664 |
| wikiData | Q75067302 |