(3Z)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
| Internal ID | fc2337fd-83ea-494b-ad9a-7bd4c393a613 |
| Taxonomy | Phenylpropanoids and polyketides > Homoisoflavonoids |
| IUPAC Name | (3Z)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9- |
| InChI Key | WOXQROZUZURVHX-XFXZXTDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3Z)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3z-7-hydroxy-8-methoxy-3-4-methoxyphenylmethylidenechromen-4-one.jpg "2D Structure of (3Z)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.9396 | 93.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7283 | 72.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9849 | 98.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5743 | 57.43% |
| P-glycoprotein inhibitior | - | 0.5247 | 52.47% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7502 | 75.02% |
| CYP3A4 inhibition | + | 0.7563 | 75.63% |
| CYP2C9 inhibition | - | 0.5072 | 50.72% |
| CYP2C19 inhibition | + | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.6591 | 65.91% |
| CYP1A2 inhibition | + | 0.9209 | 92.09% |
| CYP2C8 inhibition | - | 0.8324 | 83.24% |
| CYP inhibitory promiscuity | + | 0.8539 | 85.39% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7245 | 72.45% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | + | 0.5858 | 58.58% |
| Skin irritation | - | 0.7106 | 71.06% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5633 | 56.33% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7537 | 75.37% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6678 | 66.78% |
| Acute Oral Toxicity (c) | III | 0.4444 | 44.44% |
| Estrogen receptor binding | + | 0.9532 | 95.32% |
| Androgen receptor binding | + | 0.8318 | 83.18% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.6410 | 64.10% |
| PPAR gamma | + | 0.5820 | 58.20% |
| Honey bee toxicity | - | 0.9087 | 90.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9507 | 95.07% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.87% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 95.03% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.26% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.11% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.58% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.66% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.83% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.37% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.90% | 93.31% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.28% | 82.67% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.09% | 95.53% |
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 | 16655474 |
| LOTUS | LTS0021761 |
| wikiData | Q105309740 |