2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
| Internal ID | f08abe18-9f75-462b-b712-74de4499ec58 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione |
| SMILES (Canonical) | CC=CCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O |
| SMILES (Isomeric) | C/C=C\CC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O |
| InChI | InChI=1S/C24H20O5/c1-4-5-7-12(2)18-11-17(26)19-13(3)10-15-21(24(19)29-18)23(28)20-14(22(15)27)8-6-9-16(20)25/h4-6,8-12,25H,7H2,1-3H3/b5-4- |
| InChI Key | WSZBMBZQSIQDJS-PLNGDYQASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H20O5 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2-z-hex-4-en-2-yl-11-hydroxy-5-methylnaphtho23-hchromene-4712-trione.jpg "2D Structure of 2-[(Z)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.5349 | 53.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6062 | 60.62% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | + | 0.6476 | 64.76% |
| P-glycoprotein substrate | - | 0.6982 | 69.82% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.7074 | 70.74% |
| CYP2C9 inhibition | - | 0.7142 | 71.42% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.8536 | 85.36% |
| CYP1A2 inhibition | + | 0.8587 | 85.87% |
| CYP2C8 inhibition | - | 0.6572 | 65.72% |
| CYP inhibitory promiscuity | - | 0.6224 | 62.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6681 | 66.81% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7001 | 70.01% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6717 | 67.17% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8071 | 80.71% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6547 | 65.47% |
| Acute Oral Toxicity (c) | III | 0.4475 | 44.75% |
| Estrogen receptor binding | + | 0.8488 | 84.88% |
| Androgen receptor binding | + | 0.7639 | 76.39% |
| Thyroid receptor binding | - | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | - | 0.4848 | 48.48% |
| PPAR gamma | + | 0.7956 | 79.56% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 99.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.47% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.46% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.83% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.45% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.67% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.05% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.24% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.00% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.18% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.23% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.08% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.89% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.44% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.53% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.41% | 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 | 101578895 |
| LOTUS | LTS0211149 |
| wikiData | Q105312225 |