Huaspenone D
| Internal ID | 5330b3be-c2dd-4364-b26b-4fc48f1e995f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-5H-furo[3,2-c]pyridine-3,4-dione |
| SMILES (Canonical) | CCC=CC=CC1(C(=O)C2=C(O1)C=C(NC2=O)C)C |
| SMILES (Isomeric) | CC/C=C/C=C/[C@@]1(C(=O)C2=C(O1)C=C(NC2=O)C)C |
| InChI | InChI=1S/C15H17NO3/c1-4-5-6-7-8-15(3)13(17)12-11(19-15)9-10(2)16-14(12)18/h5-9H,4H2,1-3H3,(H,16,18)/b6-5+,8-7+/t15-/m1/s1 |
| InChI Key | CFWCYJBZDBUGNX-RWKJKKPOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.30 g/mol |
| Exact Mass | 259.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6102 | 61.02% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6607 | 66.07% |
| P-glycoprotein inhibitior | - | 0.8478 | 84.78% |
| P-glycoprotein substrate | - | 0.8872 | 88.72% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.7699 | 76.99% |
| CYP2C9 inhibition | - | 0.7167 | 71.67% |
| CYP2C19 inhibition | - | 0.7725 | 77.25% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | + | 0.7812 | 78.12% |
| CYP2C8 inhibition | - | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | - | 0.5451 | 54.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.7958 | 79.58% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6652 | 66.52% |
| Micronuclear | + | 0.6859 | 68.59% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.7584 | 75.84% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5503 | 55.03% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.6096 | 60.96% |
| Androgen receptor binding | + | 0.6010 | 60.10% |
| Thyroid receptor binding | + | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | - | 0.5335 | 53.35% |
| Aromatase binding | + | 0.6815 | 68.15% |
| PPAR gamma | + | 0.5899 | 58.99% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6485 | 64.85% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.12% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.63% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.43% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.16% | 94.80% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.53% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.69% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.34% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.39% | 80.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.29% | 85.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.60% | 93.40% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.58% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.62% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.92% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.73% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.36% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
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 | 139583367 |
| LOTUS | LTS0233141 |
| wikiData | Q75059672 |