Terrequinone A
| Internal ID | 9778b867-b3d5-417c-9b21-6a1e37fcfd76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-35H,1,16H2,2-5H3 |
| InChI Key | NBSHFMWBYVHWNG-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C32H30N2O3 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 7.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEBI:64534 |
| 2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone |
| CHEMBL485268 |
| Q27133339 |
| 5-hydroxy-3-(1H-indol-3-yl)-4-(3-methylbut-2-enyl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-3,5-diene-1,2-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7660 | 76.60% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6737 | 67.37% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.8975 | 89.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9885 | 98.85% |
| P-glycoprotein inhibitior | + | 0.8034 | 80.34% |
| P-glycoprotein substrate | - | 0.5787 | 57.87% |
| CYP3A4 substrate | + | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.7531 | 75.31% |
| CYP2C9 inhibition | + | 0.8968 | 89.68% |
| CYP2C19 inhibition | + | 0.9085 | 90.85% |
| CYP2D6 inhibition | + | 0.8470 | 84.70% |
| CYP1A2 inhibition | + | 0.9100 | 91.00% |
| CYP2C8 inhibition | + | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | + | 0.8900 | 89.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5484 | 54.84% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.7897 | 78.97% |
| Skin irritation | - | 0.7877 | 78.77% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3887 | 38.87% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7761 | 77.61% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.8559 | 85.59% |
| Androgen receptor binding | + | 0.7224 | 72.24% |
| Thyroid receptor binding | + | 0.7229 | 72.29% |
| Glucocorticoid receptor binding | + | 0.7150 | 71.50% |
| Aromatase binding | + | 0.6106 | 61.06% |
| PPAR gamma | + | 0.8204 | 82.04% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 98.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.34% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.17% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.99% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.83% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.64% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.57% | 88.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.38% | 80.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.49% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.37% | 91.71% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.00% | 98.21% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.85% | 95.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.04% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.33% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.18% | 96.67% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.83% | 81.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.15% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11317825 |
| LOTUS | LTS0072467 |
| wikiData | Q104172272 |