A-80915G-8"-acid
| Internal ID | cbc8428c-7d67-4e9a-b6cd-3d49f010927d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds > Menaquinones |
| IUPAC Name | (2E,6E)-8-[(1aR,7aS)-4,6-dihydroxy-7a-(3-methylbut-2-enyl)-2,7-dioxonaphtho[2,3-b]oxiren-1a-yl]-2,6-dimethylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O7/c1-14(2)8-10-25-22(29)20-18(12-17(26)13-19(20)27)21(28)24(25,32-25)11-9-15(3)6-5-7-16(4)23(30)31/h7-9,12-13,26-27H,5-6,10-11H2,1-4H3,(H,30,31)/b15-9+,16-7+/t24-,25+/m0/s1 |
| InChI Key | AKNFWTRLIQUPJV-OYQNMOSVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O7 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | - | 0.6869 | 68.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6456 | 64.56% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8165 | 81.65% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9422 | 94.22% |
| P-glycoprotein inhibitior | + | 0.6919 | 69.19% |
| P-glycoprotein substrate | - | 0.7838 | 78.38% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.6161 | 61.61% |
| CYP2C19 inhibition | - | 0.6014 | 60.14% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | + | 0.5362 | 53.62% |
| CYP2C8 inhibition | + | 0.5451 | 54.51% |
| CYP inhibitory promiscuity | - | 0.7632 | 76.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.6436 | 64.36% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6599 | 65.99% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7577 | 75.77% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | III | 0.4260 | 42.60% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.7181 | 71.81% |
| PPAR gamma | + | 0.6735 | 67.35% |
| Honey bee toxicity | - | 0.8909 | 89.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.48% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.69% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.05% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.05% | 80.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.12% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24828123 |
| LOTUS | LTS0154860 |
| wikiData | Q104913730 |