(1'S)-6-O-methyl-7-bromoaverantin
| Internal ID | 73330110-81d6-4f0b-99a8-0a1a80e89bf1 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-bromo-1,6,8-trihydroxy-7-[(1S)-1-hydroxyhexyl]-3-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21BrO7/c1-3-4-5-6-11(23)16-12(24)7-9-14(20(16)27)19(26)15-10(18(9)25)8-13(29-2)17(22)21(15)28/h7-8,11,23-24,27-28H,3-6H2,1-2H3/t11-/m0/s1 |
| InChI Key | RHHQHEIDMUXSJH-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H21BrO7 |
| Molecular Weight | 465.30 g/mol |
| Exact Mass | 464.04707 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 2-bromo-1,6,8-trihydroxy-7-[(1S)-1-hydroxyhexyl]-3-methoxyanthracene-9,10-dione |
| 2-bromo-1,6,8-trihydroxy-7-((1S)-1-hydroxyhexyl)-3-methoxyanthracene-9,10-dione |
| RefChem:68010 |
| CHEMBL2071286 |
| SCHEMBL23522420 |
| CHEBI:217147 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.5662 | 56.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6759 | 67.59% |
| OATP2B1 inhibitior | - | 0.5597 | 55.97% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.5591 | 55.91% |
| CYP3A4 substrate | + | 0.5877 | 58.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7562 | 75.62% |
| CYP3A4 inhibition | + | 0.5452 | 54.52% |
| CYP2C9 inhibition | - | 0.6724 | 67.24% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.8139 | 81.39% |
| CYP1A2 inhibition | + | 0.5801 | 58.01% |
| CYP2C8 inhibition | + | 0.4719 | 47.19% |
| CYP inhibitory promiscuity | - | 0.5304 | 53.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8018 | 80.18% |
| Carcinogenicity (trinary) | Non-required | 0.6211 | 62.11% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.6361 | 63.61% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5195 | 51.95% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.4861 | 48.61% |
| Estrogen receptor binding | + | 0.8395 | 83.95% |
| Androgen receptor binding | + | 0.5643 | 56.43% |
| Thyroid receptor binding | - | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7963 | 79.63% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5125 | 51.25% |
| 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 | 99.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.55% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.54% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.23% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.05% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.78% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.16% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.88% | 92.88% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.59% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.37% | 93.18% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.77% | 89.63% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.11% | 92.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.92% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 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 | 60199900 |
| LOTUS | LTS0233998 |
| wikiData | Q77500261 |