Preussochromone C
| Internal ID | 2bde86b7-7750-4957-a929-74a4d46fff6a |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (5S)-5,10-dihydroxy-6,12-dimethoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-2,8-dione |
| SMILES (Canonical) | COC1=CC(=O)C2=C3C1(COC(=O)C3=C(C=C2O)OC)O |
| SMILES (Isomeric) | COC1=CC(=O)C2=C3[C@@]1(COC(=O)C3=C(C=C2O)OC)O |
| InChI | InChI=1S/C14H12O7/c1-19-8-3-6(15)10-7(16)4-9(20-2)14(18)5-21-13(17)11(8)12(10)14/h3-4,15,18H,5H2,1-2H3/t14-/m0/s1 |
| InChI Key | PHWNDHXZDCXMCU-AWEZNQCLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H12O7 |
| Molecular Weight | 292.24 g/mol |
| Exact Mass | 292.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (5S)-5,10-dihydroxy-6,12-dimethoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-2,8-dione |
| (5S)-5,10-dihydroxy-6,12-dimethoxy-3-oxatricyclo(7.3.1.05,13)trideca-1(12),6,9(13),10-tetraene-2,8-dione |
| RefChem:175978 |
| Preubetaochromone C |
| CHEMBL2012304 |
| CHEBI:213490 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9665 | 96.65% |
| Caco-2 | + | 0.5136 | 51.36% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6779 | 67.79% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8636 | 86.36% |
| P-glycoprotein inhibitior | - | 0.8434 | 84.34% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | + | 0.5766 | 57.66% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.7276 | 72.76% |
| CYP2C9 inhibition | - | 0.7071 | 70.71% |
| CYP2C19 inhibition | - | 0.6886 | 68.86% |
| CYP2D6 inhibition | - | 0.8189 | 81.89% |
| CYP1A2 inhibition | - | 0.5540 | 55.40% |
| CYP2C8 inhibition | - | 0.7538 | 75.38% |
| CYP inhibitory promiscuity | - | 0.7605 | 76.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.6565 | 65.65% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8470 | 84.70% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.7234 | 72.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.4776 | 47.76% |
| Estrogen receptor binding | + | 0.7213 | 72.13% |
| Androgen receptor binding | + | 0.6820 | 68.20% |
| Thyroid receptor binding | - | 0.7661 | 76.61% |
| Glucocorticoid receptor binding | - | 0.4814 | 48.14% |
| Aromatase binding | - | 0.4899 | 48.99% |
| PPAR gamma | + | 0.6519 | 65.19% |
| Honey bee toxicity | - | 0.8820 | 88.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8810 | 88.10% |
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 | 98.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.67% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.74% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.86% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.57% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.18% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.83% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.08% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.89% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.98% | 99.15% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.61% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.32% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.55% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.17% | 93.40% |
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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| PubChem | 57333290 |
| LOTUS | LTS0198872 |
| wikiData | Q77495699 |