5-hydroxy-3-methoxydihydrofusarubin D
| Internal ID | 38867147-8d26-4737-8280-b5907f9eade2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,4aS,5S,10aR)-5,6,9-trihydroxy-3,7-dimethoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo[g]isochromen-10-one |
| SMILES (Canonical) | CC1(CC2C(CO1)C(=O)C3=C(C2O)C(=C(C=C3O)OC)O)OC |
| SMILES (Isomeric) | C[C@@]1(C[C@H]2[C@H](CO1)C(=O)C3=C([C@H]2O)C(=C(C=C3O)OC)O)OC |
| InChI | InChI=1S/C16H20O7/c1-16(22-3)5-7-8(6-23-16)14(19)11-9(17)4-10(21-2)15(20)12(11)13(7)18/h4,7-8,13,17-18,20H,5-6H2,1-3H3/t7-,8-,13-,16+/m0/s1 |
| InChI Key | FLUVQRMJJFYJGN-CUXCLSEHSA-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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7912 | 79.12% |
| Caco-2 | + | 0.6505 | 65.05% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5973 | 59.73% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8216 | 82.16% |
| P-glycoprotein inhibitior | - | 0.8379 | 83.79% |
| P-glycoprotein substrate | - | 0.6537 | 65.37% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.8257 | 82.57% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.6450 | 64.50% |
| CYP2C9 inhibition | - | 0.8494 | 84.94% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.8776 | 87.76% |
| CYP1A2 inhibition | + | 0.7022 | 70.22% |
| CYP2C8 inhibition | - | 0.5837 | 58.37% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6833 | 68.33% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8536 | 85.36% |
| Skin irritation | - | 0.7823 | 78.23% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7190 | 71.90% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5100 | 51.00% |
| skin sensitisation | - | 0.8909 | 89.09% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6651 | 66.51% |
| Acute Oral Toxicity (c) | III | 0.5918 | 59.18% |
| Estrogen receptor binding | + | 0.8143 | 81.43% |
| Androgen receptor binding | + | 0.6898 | 68.98% |
| Thyroid receptor binding | + | 0.6422 | 64.22% |
| Glucocorticoid receptor binding | + | 0.8721 | 87.21% |
| Aromatase binding | - | 0.5556 | 55.56% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9568 | 95.68% |
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 | 99.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.37% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.36% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.63% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.82% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.40% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.34% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101537878 |
| LOTUS | LTS0225611 |
| wikiData | Q104997542 |