(2S)-6-hydroxy-7-(3-methylbut-2-enyl)-2-[(E)-3-oxobut-1-enyl]-3,4-dihydro-2H-chromene-5-carbaldehyde
| Internal ID | 86e8d433-8815-4e9b-a849-fa4f515db168 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2S)-6-hydroxy-7-(3-methylbut-2-enyl)-2-[(E)-3-oxobut-1-enyl]-3,4-dihydro-2H-chromene-5-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,15,22H,6,8-9H2,1-3H3/b7-5+/t15-/m1/s1 |
| InChI Key | RFIWPVOJGKXGDB-KEDPEKRHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H22O4 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-6-hydroxy-7-(3-methylbut-2-enyl)-2-[(E)-3-oxobut-1-enyl]-3,4-dihydro-2H-chromene-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/2s-6-hydroxy-7-3-methylbut-2-enyl-2-e-3-oxobut-1-enyl-34-dihydro-2h-chromene-5-carbaldehyde.jpg "2D Structure of (2S)-6-hydroxy-7-(3-methylbut-2-enyl)-2-[(E)-3-oxobut-1-enyl]-3,4-dihydro-2H-chromene-5-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.6716 | 67.16% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8411 | 84.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8826 | 88.26% |
| P-glycoprotein inhibitior | - | 0.5306 | 53.06% |
| P-glycoprotein substrate | - | 0.6632 | 66.32% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | - | 0.7733 | 77.33% |
| CYP2C9 inhibition | + | 0.6765 | 67.65% |
| CYP2C19 inhibition | + | 0.6145 | 61.45% |
| CYP2D6 inhibition | - | 0.7339 | 73.39% |
| CYP1A2 inhibition | + | 0.8477 | 84.77% |
| CYP2C8 inhibition | - | 0.6050 | 60.50% |
| CYP inhibitory promiscuity | + | 0.5469 | 54.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7302 | 73.02% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7554 | 75.54% |
| Skin irritation | - | 0.6914 | 69.14% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7655 | 76.55% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7999 | 79.99% |
| Acute Oral Toxicity (c) | III | 0.5542 | 55.42% |
| Estrogen receptor binding | + | 0.9304 | 93.04% |
| Androgen receptor binding | + | 0.5631 | 56.31% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | + | 0.6717 | 67.17% |
| Aromatase binding | + | 0.5309 | 53.09% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 | 98.19% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.10% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.82% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.07% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.05% | 93.40% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
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 | 162941483 |
| LOTUS | LTS0116113 |
| wikiData | Q105235433 |