4',5-Bisdeoxy-dothistromin
| Internal ID | fc2add3d-fa2d-4724-947e-c8fb031f7733 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (4R,8R)-2,4,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione |
| SMILES (Canonical) | C1COC2C1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5O)O |
| SMILES (Isomeric) | C1CO[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5O)O |
| InChI | InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1 |
| InChI Key | MFMARNFPIVNIHS-QZTJIDSGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| DTXSID20894049 |
| (4R,8R)-2,4,18-trihydroxy-7,9-dioxapentacyclo(10.8.0.03,10.04,8.014,19)icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione |
| (4R,8R)-2,4,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione |
| RefChem:95886 |
| DTXCID701324092 |
| NOCAS_894049 |
| NS00094964 |
| Q63409650 |
| (3aR,12aR)-3a,4,6-Trihydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9122 | 91.22% |
| Caco-2 | - | 0.8482 | 84.82% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7207 | 72.07% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8110 | 81.10% |
| P-glycoprotein inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.7403 | 74.03% |
| CYP2C19 inhibition | - | 0.8375 | 83.75% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4674 | 46.74% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.6884 | 68.84% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7661 | 76.61% |
| Micronuclear | + | 0.5133 | 51.33% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8361 | 83.61% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.8906 | 89.06% |
| Androgen receptor binding | + | 0.5665 | 56.65% |
| Thyroid receptor binding | - | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.8206 | 82.06% |
| Aromatase binding | + | 0.7519 | 75.19% |
| PPAR gamma | + | 0.8850 | 88.50% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8018 | 80.18% |
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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.92% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.45% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.68% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.96% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.75% | 96.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.43% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.31% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.14% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.09% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.54% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.50% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.27% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.19% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.06% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.74% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 137628450 |
| LOTUS | LTS0003007 |
| wikiData | Q63409650 |