Halenaquinone
| Internal ID | 4827ba68-0c43-4779-8788-61b0e8c92e77 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H12O5/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/h2-3,6-8H,4-5H2,1H3/t20-/m0/s1 |
| InChI Key | SMGBXXZKAPMTBB-FQEVSTJZSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C20H12O5 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 81.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 86690-14-4 |
| helenaquinone |
| X57WT4EJ87 |
| UNII-X57WT4EJ87 |
| CHEMBL513747 |
| NSC643407 |
| (S)-12b-Methyl-1H-tetrapheno[5,4-bc]furan-3,6,8,11(2H,12bH)-tetraone |
| (+)-halenaquinone |
| SCHEMBL12464240 |
| DTXSID50235769 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5611 | 56.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6488 | 64.88% |
| OATP2B1 inhibitior | - | 0.7200 | 72.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9731 | 97.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7395 | 73.95% |
| BSEP inhibitior | + | 0.6213 | 62.13% |
| P-glycoprotein inhibitior | - | 0.6433 | 64.33% |
| P-glycoprotein substrate | - | 0.8108 | 81.08% |
| CYP3A4 substrate | + | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | - | 0.6539 | 65.39% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | + | 0.5683 | 56.83% |
| CYP2C8 inhibition | - | 0.8081 | 80.81% |
| CYP inhibitory promiscuity | - | 0.6962 | 69.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.3962 | 39.62% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | - | 0.8466 | 84.66% |
| Skin irritation | - | 0.6126 | 61.26% |
| Skin corrosion | - | 0.8765 | 87.65% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5795 | 57.95% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7005 | 70.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | + | 0.6603 | 66.03% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | - | 0.7755 | 77.55% |
| Glucocorticoid receptor binding | + | 0.6836 | 68.36% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6412 | 64.12% |
| Honey bee toxicity | - | 0.8939 | 89.39% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2094108 | P49354 | Protein farnesyltransferase |
930 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.78% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.41% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.22% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.09% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.02% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.33% | 97.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.65% | 93.31% |
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 | 370346 |
| LOTUS | LTS0030801 |
| wikiData | Q83117660 |