Julichrome Q1.6
| Internal ID | 50f272e2-72ec-47ab-b90d-e43266e8f286 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-[6-[5-(1-acetyloxyethyl)-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H36O13/c1-14(50-16(3)39)30-22-11-18-7-8-19(32(43)25(18)35(46)26(22)23(41)12-37(30,5)48)20-9-10-21-27(33(20)44)36(47)28-24(42)13-38(6,49)31(29(28)34(21)45)15(2)51-17(4)40/h7-11,14-15,30-31,43-44,46,48-49H,12-13H2,1-6H3 |
| InChI Key | BPHXHNOOEYFVBG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H36O13 |
| Molecular Weight | 700.70 g/mol |
| Exact Mass | 700.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 0.5618 | 56.18% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.8585 | 85.85% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9505 | 95.05% |
| P-glycoprotein inhibitior | + | 0.7514 | 75.14% |
| P-glycoprotein substrate | + | 0.5729 | 57.29% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.5183 | 51.83% |
| CYP2C19 inhibition | - | 0.7088 | 70.88% |
| CYP2D6 inhibition | - | 0.8946 | 89.46% |
| CYP1A2 inhibition | - | 0.5934 | 59.34% |
| CYP2C8 inhibition | + | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | - | 0.5911 | 59.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9455 | 94.55% |
| Carcinogenicity (trinary) | Non-required | 0.4670 | 46.70% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8998 | 89.98% |
| Skin irritation | - | 0.7045 | 70.45% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7643 | 76.43% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7683 | 76.83% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6551 | 65.51% |
| Acute Oral Toxicity (c) | I | 0.4012 | 40.12% |
| Estrogen receptor binding | + | 0.8210 | 82.10% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.6833 | 68.33% |
| PPAR gamma | + | 0.7491 | 74.91% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| 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 | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 98.44% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.40% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.78% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.06% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.20% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.83% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.87% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.51% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.28% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.98% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.70% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 84.47% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.53% | 94.42% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.34% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.44% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.18% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.48% | 83.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.31% | 89.50% |
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 | 12304728 |
| LOTUS | LTS0210221 |
| wikiData | Q104942295 |