Antroquinonol W
| Internal ID | 738c441b-8073-4c31-ab7c-ee5f753fef75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4R,5R,6R)-4-hydroxy-5-(12-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O5/c1-16(10-8-12-18(3)15-25)9-7-11-17(2)13-14-20-19(4)21(26)23(28-5)24(29-6)22(20)27/h9,13,18-20,22,25,27H,7-8,10-12,14-15H2,1-6H3/t18?,19-,20-,22-/m1/s1 |
| InChI Key | ZUKZELAIKKOIBV-SRNQMFCMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | + | 0.6020 | 60.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8754 | 87.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5052 | 50.52% |
| BSEP inhibitior | + | 0.9272 | 92.72% |
| P-glycoprotein inhibitior | - | 0.4320 | 43.20% |
| P-glycoprotein substrate | - | 0.5440 | 54.40% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.6879 | 68.79% |
| CYP2C9 inhibition | - | 0.7639 | 76.39% |
| CYP2C19 inhibition | - | 0.7056 | 70.56% |
| CYP2D6 inhibition | - | 0.7276 | 72.76% |
| CYP1A2 inhibition | - | 0.6123 | 61.23% |
| CYP2C8 inhibition | - | 0.8571 | 85.71% |
| CYP inhibitory promiscuity | - | 0.8648 | 86.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9071 | 90.71% |
| Carcinogenicity (trinary) | Non-required | 0.7330 | 73.30% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6943 | 69.43% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7742 | 77.42% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | III | 0.4936 | 49.36% |
| Estrogen receptor binding | + | 0.6665 | 66.65% |
| Androgen receptor binding | - | 0.5409 | 54.09% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.7068 | 70.68% |
| Aromatase binding | - | 0.6258 | 62.58% |
| PPAR gamma | + | 0.5310 | 53.10% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 | 97.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.21% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589782 |
| LOTUS | LTS0216942 |
| wikiData | Q105383772 |