Bromomethylchlamydosporol A
| Internal ID | a7b8b2f1-a068-497e-9ad8-6bdac21d4df7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7R,8S)-8-bromo-4,7-dimethoxy-7,8-dimethyl-5H-pyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15BrO5/c1-11(13)10-7(6-17-12(11,2)16-4)8(15-3)5-9(14)18-10/h5H,6H2,1-4H3/t11-,12+/m0/s1 |
| InChI Key | VELKRHLRXGRDEF-NWDGAFQWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H15BrO5 |
| Molecular Weight | 319.15 g/mol |
| Exact Mass | 318.01029 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (7R,8S)-8-bromo-4,7-dimethoxy-7,8-dimethyl-5H-pyrano(4,3-b)pyran-2-one |
| (7R,8S)-8-bromo-4,7-dimethoxy-7,8-dimethyl-5H-pyrano[4,3-b]pyran-2-one |
| RefChem:121602 |
| CHEMBL1649603 |
| CHEBI:203360 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7675 | 76.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7113 | 71.13% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9476 | 94.76% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7404 | 74.04% |
| P-glycoprotein inhibitior | - | 0.8648 | 86.48% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.6562 | 65.62% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7554 | 75.54% |
| CYP2C9 inhibition | - | 0.5410 | 54.10% |
| CYP2C19 inhibition | - | 0.5480 | 54.80% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | + | 0.6079 | 60.79% |
| CYP2C8 inhibition | - | 0.7862 | 78.62% |
| CYP inhibitory promiscuity | + | 0.5263 | 52.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8761 | 87.61% |
| Carcinogenicity (trinary) | Non-required | 0.4716 | 47.16% |
| Eye corrosion | - | 0.9610 | 96.10% |
| Eye irritation | - | 0.6059 | 60.59% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5760 | 57.60% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8327 | 83.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | III | 0.4762 | 47.62% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | + | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.6112 | 61.12% |
| Glucocorticoid receptor binding | - | 0.5519 | 55.19% |
| Aromatase binding | - | 0.5250 | 52.50% |
| PPAR gamma | + | 0.8074 | 80.74% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 96.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.68% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.97% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.15% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.14% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.23% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.99% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.92% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.52% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 50905873 |
| LOTUS | LTS0039614 |
| wikiData | Q77377146 |