Obscurolide A2
| Internal ID | 713abe2e-be12-459a-abb8-171f2f0c7fb0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | 4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+ |
| InChI Key | RYJWSNUDETVRFF-FARCUNLSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H17NO4 |
| Molecular Weight | 275.30 g/mol |
| Exact Mass | 275.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 144398-00-5 |
| 4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde |
| Obscurolide-A2 |
| Compound NP-011213 |
| MLS000876766 |
| MEGxm0_000488 |
| CHEMBL1524556 |
| ACon0_000514 |
| Benzaldehyde, 4-((tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl)amino)- |
| HMS2268G11 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.5407 | 54.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6373 | 63.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8426 | 84.26% |
| P-glycoprotein inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein substrate | - | 0.7864 | 78.64% |
| CYP3A4 substrate | - | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | - | 0.7928 | 79.28% |
| CYP3A4 inhibition | - | 0.9820 | 98.20% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | - | 0.9131 | 91.31% |
| CYP inhibitory promiscuity | - | 0.9443 | 94.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8518 | 85.18% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7412 | 74.12% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5917 | 59.17% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.6480 | 64.80% |
| Estrogen receptor binding | - | 0.6651 | 66.51% |
| Androgen receptor binding | - | 0.5732 | 57.32% |
| Thyroid receptor binding | - | 0.7204 | 72.04% |
| Glucocorticoid receptor binding | - | 0.4862 | 48.62% |
| Aromatase binding | - | 0.5152 | 51.52% |
| PPAR gamma | - | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7208 | 72.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
446.7 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.59% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.47% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.12% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.53% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.00% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.21% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.31% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.65% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.45% | 99.17% |
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 | 5467708 |
| LOTUS | LTS0145884 |
| wikiData | Q105247661 |