Halenaquinol
| Internal ID | 3cff3e45-abfe-4690-8cff-bfc8c279cbde |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h2-3,6-8,21-22H,4-5H2,1H3/t20-/m0/s1 |
| InChI Key | WXLYRCGVTYXHMS-FQEVSTJZSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H14O5 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| helenaquinol |
| CHEMBL512187 |
| SCHEMBL12464238 |
| (1S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6223 | 62.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4765 | 47.65% |
| P-glycoprotein inhibitior | - | 0.7941 | 79.41% |
| P-glycoprotein substrate | - | 0.8206 | 82.06% |
| CYP3A4 substrate | + | 0.6030 | 60.30% |
| CYP2C9 substrate | - | 0.5950 | 59.50% |
| CYP2D6 substrate | - | 0.7955 | 79.55% |
| CYP3A4 inhibition | - | 0.9017 | 90.17% |
| CYP2C9 inhibition | - | 0.6402 | 64.02% |
| CYP2C19 inhibition | - | 0.8402 | 84.02% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | + | 0.6670 | 66.70% |
| CYP2C8 inhibition | - | 0.6120 | 61.20% |
| CYP inhibitory promiscuity | - | 0.8378 | 83.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4273 | 42.73% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.6070 | 60.70% |
| Skin irritation | - | 0.6248 | 62.48% |
| Skin corrosion | - | 0.8595 | 85.95% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7742 | 77.42% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7665 | 76.65% |
| Acute Oral Toxicity (c) | III | 0.6879 | 68.79% |
| Estrogen receptor binding | + | 0.7768 | 77.68% |
| Androgen receptor binding | + | 0.6761 | 67.61% |
| Thyroid receptor binding | - | 0.6529 | 65.29% |
| Glucocorticoid receptor binding | + | 0.8600 | 86.00% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | + | 0.8186 | 81.86% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 | 98.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.96% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.23% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.71% | 91.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.57% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.19% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.00% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.58% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.17% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.50% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.95% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
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 | 9996986 |
| LOTUS | LTS0225193 |
| wikiData | Q104402336 |