2-Hexan-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
| Internal ID | dfaf223f-3198-48ea-b849-0f55905b0994 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-hexan-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione |
| SMILES (Canonical) | CCCCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O |
| SMILES (Isomeric) | CCCCC(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=CC=C4)O |
| InChI | InChI=1S/C24H22O5/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/h6,8-12,25H,4-5,7H2,1-3H3 |
| InChI Key | HYSGISFYJYNMBF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H22O5 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Hexan-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2-hexan-2-yl-11-hydroxy-5-methylnaphtho23-hchromene-4712-trione.jpg "2D Structure of 2-Hexan-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | + | 0.5137 | 51.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6207 | 62.07% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | + | 0.6257 | 62.57% |
| P-glycoprotein substrate | - | 0.5271 | 52.71% |
| CYP3A4 substrate | + | 0.5607 | 56.07% |
| CYP2C9 substrate | + | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.6661 | 66.61% |
| CYP2C19 inhibition | - | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | + | 0.8460 | 84.60% |
| CYP2C8 inhibition | - | 0.6408 | 64.08% |
| CYP inhibitory promiscuity | - | 0.7727 | 77.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7105 | 71.05% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8732 | 87.32% |
| Skin irritation | - | 0.7517 | 75.17% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | + | 0.6063 | 60.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.7259 | 72.59% |
| Estrogen receptor binding | + | 0.7628 | 76.28% |
| Androgen receptor binding | + | 0.7872 | 78.72% |
| Thyroid receptor binding | - | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.7394 | 73.94% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.8634 | 86.34% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 | 99.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.81% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.66% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.46% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.08% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.53% | 99.23% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 90.47% | 97.90% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.71% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.14% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.65% | 93.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.83% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.36% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.79% | 99.15% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.77% | 96.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.37% | 93.18% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.37% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162820925 |
| LOTUS | LTS0232197 |
| wikiData | Q105035452 |