5,7-dihydroxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenyl]chromen-4-one
| Internal ID | b15ff8a3-7054-4594-a1a9-9124d32c4cfe |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5,7-dihydroxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenyl]chromen-4-one |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCC=CCCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O |
| InChI | InChI=1S/C28H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-26(31)28-25(30)20-23(29)21-27(28)32-24/h3-4,6-7,9-10,12-13,15-16,20-22,29-30H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15- |
| InChI Key | WHXFGTNLJWUZDQ-JLNKQSITSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H34O4 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-2-4z7z10z13z16z-nonadeca-47101316-pentaenylchromen-4-one.jpg "2D Structure of 5,7-dihydroxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | - | 0.7839 | 78.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.6216 | 62.16% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.7579 | 75.79% |
| OATP1B3 inhibitior | + | 0.9639 | 96.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8934 | 89.34% |
| P-glycoprotein inhibitior | + | 0.8613 | 86.13% |
| P-glycoprotein substrate | - | 0.7292 | 72.92% |
| CYP3A4 substrate | + | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.5826 | 58.26% |
| CYP2D6 substrate | - | 0.8297 | 82.97% |
| CYP3A4 inhibition | + | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.7364 | 73.64% |
| CYP2C19 inhibition | + | 0.5547 | 55.47% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | + | 0.7493 | 74.93% |
| CYP2C8 inhibition | + | 0.5223 | 52.23% |
| CYP inhibitory promiscuity | + | 0.7361 | 73.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8747 | 87.47% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6456 | 64.56% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.7641 | 76.41% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7877 | 78.77% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.7879 | 78.79% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | - | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | + | 0.6652 | 66.52% |
| Aromatase binding | - | 0.5491 | 54.91% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.41% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 91.40% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.18% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.54% | 94.75% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.08% | 90.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.16% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13989926 |
| LOTUS | LTS0079853 |
| wikiData | Q105306058 |