Merochlorin F
| Internal ID | 831e9e22-bf7e-436a-9d63-dcf645fa6c2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds |
| IUPAC Name | (2R,3S)-3-chloro-2,5,7-trihydroxy-3-methyl-2-[3-methyl-2-[[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl]but-2-enyl]naphthalene-1,4-dione |
| SMILES (Canonical) | CC1=CCCC(C1CC(=C(C)C)CC2(C(=O)C3=C(C(=CC(=C3)O)O)C(=O)C2(C)Cl)O)(C)C |
| SMILES (Isomeric) | CC1=CCCC([C@H]1CC(=C(C)C)C[C@]2(C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@@]2(C)Cl)O)(C)C |
| InChI | InChI=1S/C26H33ClO5/c1-14(2)16(10-19-15(3)8-7-9-24(19,4)5)13-26(32)22(30)18-11-17(28)12-20(29)21(18)23(31)25(26,6)27/h8,11-12,19,28-29,32H,7,9-10,13H2,1-6H3/t19-,25+,26+/m0/s1 |
| InChI Key | QYGRDYUHWNHSEG-AFWDCEBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H33ClO5 |
| Molecular Weight | 461.00 g/mol |
| Exact Mass | 460.2016518 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2R,3S)-3-chloro-2,5,7-trihydroxy-3-methyl-2-[3-methyl-2-[[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methyl]but-2-enyl]naphthalene-1,4-dione |
| (2R,3S)-3-chloro-2,5,7-trihydroxy-3-methyl-2-(3-methyl-2-(((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)methyl)but-2-enyl)naphthalene-1,4-dione |
| RefChem:156619 |
| CHEBI:209936 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6162 | 61.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.8564 | 85.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein substrate | + | 0.5543 | 55.43% |
| CYP3A4 substrate | + | 0.6879 | 68.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.7476 | 74.76% |
| CYP2C9 inhibition | - | 0.6338 | 63.38% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.6283 | 62.83% |
| CYP2C8 inhibition | + | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.5937 | 59.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8549 | 85.49% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.5746 | 57.46% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7391 | 73.91% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7967 | 79.67% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8290 | 82.90% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | + | 0.7200 | 72.00% |
| Glucocorticoid receptor binding | + | 0.8212 | 82.12% |
| Aromatase binding | + | 0.8017 | 80.17% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 97.57% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.01% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.34% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.00% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.36% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.86% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.65% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.15% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.25% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146683232 |
| LOTUS | LTS0124770 |
| wikiData | Q105230125 |