Cladobotryal
| Internal ID | 72765f93-cfc6-4807-b014-7b061a55db28 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2R,3R)-2-[(E)-but-2-en-2-yl]-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO3/c1-4-12(2)17-19(3,11-21)15-16(22)14(10-20-18(15)23-17)13-8-6-5-7-9-13/h4-11,17H,1-3H3,(H,20,22)/b12-4+/t17-,19-/m1/s1 |
| InChI Key | ULWIXPFVMCMTFC-LTVUSIFUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H19NO3 |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Cladobotryal |
| SCHEMBL7012268 |
| SCHEMBL30713066 |
| CHEBI:211069 |
| (2R,3R)-2-[(E)-but-2-en-2-yl]-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde |
| (2R,3R)-2-[(E)-but-2-en-2-yl]-3-methyl-4-oxo-5-phenyl-2,7-dihydrouro[2,3-b]pyridine-3-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8250 | 82.50% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7597 | 75.97% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8601 | 86.01% |
| P-glycoprotein inhibitior | + | 0.7387 | 73.87% |
| P-glycoprotein substrate | - | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | + | 0.5637 | 56.37% |
| CYP2C9 inhibition | + | 0.8203 | 82.03% |
| CYP2C19 inhibition | + | 0.6475 | 64.75% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | + | 0.7976 | 79.76% |
| CYP2C8 inhibition | - | 0.6569 | 65.69% |
| CYP inhibitory promiscuity | + | 0.7572 | 75.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.4138 | 41.38% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | - | 0.8396 | 83.96% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7366 | 73.66% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6952 | 69.52% |
| Acute Oral Toxicity (c) | III | 0.5334 | 53.34% |
| Estrogen receptor binding | + | 0.8987 | 89.87% |
| Androgen receptor binding | + | 0.6714 | 67.14% |
| Thyroid receptor binding | + | 0.7527 | 75.27% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | + | 0.8522 | 85.22% |
| PPAR gamma | + | 0.5767 | 57.67% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.52% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.16% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.46% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.38% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.36% | 83.10% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.08% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.24% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.07% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.03% | 96.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.75% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.47% | 94.62% |
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 | 9926653 |
| LOTUS | LTS0104632 |
| wikiData | Q77492845 |