seco-bipinnatin J
| Internal ID | 00ed0d40-2ca3-4f71-b339-78248ace9d16 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-[(1S,2S)-1-hydroxy-3-methyl-2-[2-[(2S)-5-oxo-2-(2-oxopropyl)-2H-furan-4-yl]ethyl]but-3-enyl]-4-methylfuran-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-11(2)17(18(23)19-12(3)7-16(10-21)25-19)6-5-14-9-15(8-13(4)22)26-20(14)24/h7,9-10,15,17-18,23H,1,5-6,8H2,2-4H3/t15-,17-,18-/m0/s1 |
| InChI Key | LCHNJWOFIRMMJY-SZMVWBNQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| RefChem:931550 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | - | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7133 | 71.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | - | 0.2504 | 25.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7201 | 72.01% |
| P-glycoprotein inhibitior | - | 0.5347 | 53.47% |
| P-glycoprotein substrate | - | 0.5599 | 55.99% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.6819 | 68.19% |
| CYP2C19 inhibition | - | 0.5836 | 58.36% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | + | 0.5873 | 58.73% |
| CYP2C8 inhibition | - | 0.6053 | 60.53% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.6142 | 61.42% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5729 | 57.29% |
| skin sensitisation | - | 0.7797 | 77.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7494 | 74.94% |
| Acute Oral Toxicity (c) | III | 0.4516 | 45.16% |
| Estrogen receptor binding | + | 0.6169 | 61.69% |
| Androgen receptor binding | + | 0.5454 | 54.54% |
| Thyroid receptor binding | - | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.7017 | 70.17% |
| Aromatase binding | - | 0.5527 | 55.27% |
| PPAR gamma | + | 0.5702 | 57.02% |
| Honey bee toxicity | - | 0.8241 | 82.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.38% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.23% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.54% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.78% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.58% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.78% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.11% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.85% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.38% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.29% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10498726 |
| LOTUS | LTS0071831 |
| wikiData | Q105149831 |