Antroquinonol T
| Internal ID | b416b32e-3308-4d61-ae99-a727aa9b8fa9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,5R,6R)-2,3-dimethoxy-5-methyl-4-oxo-6-[(9R,11R)-9,12,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]cyclohex-2-en-1-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(=C(C1=O)OC)OC)OC(=O)C)CC=C(C)CCC=C(C)CC(CC(C)C(O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)OC(=O)C)CC=C(C)CCC=C(C)C[C@@H](C[C@@H](C)C(O)O)O |
| InChI | InChI=1S/C26H42O8/c1-15(9-8-10-16(2)13-20(28)14-17(3)26(30)31)11-12-21-18(4)22(29)24(32-6)25(33-7)23(21)34-19(5)27/h10-11,17-18,20-21,23,26,28,30-31H,8-9,12-14H2,1-7H3/t17-,18-,20+,21-,23-/m1/s1 |
| InChI Key | RMUGCYNOXFBOIJ-GYXSNACCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O8 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | - | 0.6425 | 64.25% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8311 | 83.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8769 | 87.69% |
| P-glycoprotein inhibitior | + | 0.6609 | 66.09% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.8115 | 81.15% |
| CYP2C9 inhibition | - | 0.9077 | 90.77% |
| CYP2C19 inhibition | - | 0.7837 | 78.37% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.8995 | 89.95% |
| CYP2C8 inhibition | - | 0.6964 | 69.64% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8686 | 86.86% |
| Carcinogenicity (trinary) | Non-required | 0.7297 | 72.97% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7062 | 70.62% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6871 | 68.71% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.3521 | 35.21% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.6076 | 60.76% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.5955 | 59.55% |
| Aromatase binding | - | 0.5955 | 59.55% |
| PPAR gamma | + | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.7406 | 74.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 98.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.41% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.12% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.35% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.85% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.47% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.04% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.58% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589781 |
| LOTUS | LTS0215615 |
| wikiData | Q105241071 |