Hinnuliquinone
| Internal ID | a553024b-b4aa-4aae-8be7-eaea690f3485 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3 |
| InChI Key | HJSNPRGJVAICCM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H30N2O4 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 78860-37-4 |
| ZZL0585K6R |
| L-767827 |
| UNII-ZZL0585K6R |
| 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(2-(1,1-dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy- |
| 2,5-dihydroxy-3,6-bis(2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione |
| 2,5-dihydroxy-3,6-bis[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| HJSNPRGJVAICCM-UHFFFAOYSA-N |
| AKOS040745851 |
| Q27295963 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6840 | 68.40% |
| OATP2B1 inhibitior | + | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9008 | 90.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.7179 | 71.79% |
| P-glycoprotein substrate | - | 0.9034 | 90.34% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.7672 | 76.72% |
| CYP2C9 inhibition | + | 0.8752 | 87.52% |
| CYP2C19 inhibition | + | 0.8252 | 82.52% |
| CYP2D6 inhibition | + | 0.7058 | 70.58% |
| CYP1A2 inhibition | + | 0.8804 | 88.04% |
| CYP2C8 inhibition | + | 0.4718 | 47.18% |
| CYP inhibitory promiscuity | + | 0.8323 | 83.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4528 | 45.28% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7264 | 72.64% |
| Skin irritation | - | 0.8033 | 80.33% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5455 | 54.55% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.8032 | 80.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.5038 | 50.38% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.7468 | 74.68% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.8294 | 82.94% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 98.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.51% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.50% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.50% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.50% | 94.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.84% | 80.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.54% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.69% | 88.56% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.05% | 81.14% |
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 | 3013165 |
| LOTUS | LTS0266792 |
| wikiData | Q27295963 |