Julichrome Q6.6
| Internal ID | a2104aad-abd0-4d14-ae90-fdf1045cf339 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 1-[6-[5-(1-acetyloxyethyl)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl acetate |
| SMILES (Canonical) | CC(C1C2=C(C(=O)CC1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)C(C(CC6=O)(C)O)C(C)OC(=O)C)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C1C2=C(C(=O)CC1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)C(C(CC6=O)(C)O)C(C)OC(=O)C)O)O)O)OC(=O)C |
| InChI | InChI=1S/C38H38O12/c1-15(49-17(3)39)31-23-11-19-7-9-21(33(43)27(19)35(45)29(23)25(41)13-37(31,5)47)22-10-8-20-12-24-30(36(46)28(20)34(22)44)26(42)14-38(6,48)32(24)16(2)50-18(4)40/h7-12,15-16,31-32,43-48H,13-14H2,1-6H3 |
| InChI Key | UYEWMDUNNUBCMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H38O12 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7409 | 74.09% |
| OATP2B1 inhibitior | + | 0.5765 | 57.65% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8560 | 85.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | + | 0.7518 | 75.18% |
| P-glycoprotein substrate | - | 0.5829 | 58.29% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.7564 | 75.64% |
| CYP2C9 inhibition | - | 0.7311 | 73.11% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.6030 | 60.30% |
| CYP2C8 inhibition | + | 0.4451 | 44.51% |
| CYP inhibitory promiscuity | - | 0.8477 | 84.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.5296 | 52.96% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8211 | 82.11% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.4798 | 47.98% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.7625 | 76.25% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.7741 | 77.41% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.7471 | 74.71% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.37% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.63% | 89.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.43% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.49% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.90% | 85.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.51% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.11% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.78% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.21% | 89.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.99% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.93% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.61% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
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 | 139588848 |
| LOTUS | LTS0204555 |
| wikiData | Q105281362 |