Menaquinone-10 (II-, III-H4)
| Internal ID | 422efd7c-b30c-46c9-964b-c96ac3ee58cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds |
| IUPAC Name | 2-[(2E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaenyl]-3-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C61H92O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,42-44,53-54H,15-23,25,27,29,31,33,35,37-41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,55-44+ |
| InChI Key | ZLDOXQQBKCBYHC-UDEVRPQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H92O2 |
| Molecular Weight | 857.40 g/mol |
| Exact Mass | 856.70973217 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 21.60 |
| Atomic LogP (AlogP) | 19.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 31 |
| 2-[(2E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaenyl]-3-methylnaphthalene-1,4-dione |
| 2-((2E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,14,18,22,26,30,34,38-octaenyl)-3-methylnaphthalene-1,4-dione |
| RefChem:156478 |
| CHEBI:212483 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8309 | 83.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7617 | 76.17% |
| OATP2B1 inhibitior | + | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9935 | 99.35% |
| P-glycoprotein inhibitior | + | 0.7825 | 78.25% |
| P-glycoprotein substrate | - | 0.6957 | 69.57% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | + | 0.8949 | 89.49% |
| CYP2C19 inhibition | + | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.8779 | 87.79% |
| CYP inhibitory promiscuity | + | 0.7542 | 75.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.6813 | 68.13% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8147 | 81.47% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.6964 | 69.64% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | IV | 0.6192 | 61.92% |
| Estrogen receptor binding | + | 0.8072 | 80.72% |
| Androgen receptor binding | - | 0.5137 | 51.37% |
| Thyroid receptor binding | - | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | + | 0.6895 | 68.95% |
| Aromatase binding | - | 0.6135 | 61.35% |
| PPAR gamma | + | 0.6651 | 66.51% |
| Honey bee toxicity | - | 0.8825 | 88.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.51% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.10% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.84% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.26% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.39% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.25% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.39% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.38% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587143 |
| LOTUS | LTS0013371 |
| wikiData | Q77559001 |