5,6-Anhydrolandomycinone
| Internal ID | 7b899a41-4781-4e90-b6bd-24029631909c |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 1,8,11-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C=CC(=C4C3=O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C=CC(=C4C3=O)O)O |
| InChI | InChI=1S/C19H12O5/c1-8-6-9-2-3-10-15(14(9)13(22)7-8)19(24)17-12(21)5-4-11(20)16(17)18(10)23/h2-7,20-22H,1H3 |
| InChI Key | MIQMSWIIJSSWOT-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H12O5 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| RefChem:915874 |
| 1,8,11-trihydroxy-3-methylbenzo(a)anthracene-7,12-dione |
| 5,6-anhydrolandomycinone |
| CHEMBL1668341 |
| CHEBI:70050 |
| Q27138389 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5183 | 51.83% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8757 | 87.57% |
| OATP2B1 inhibitior | - | 0.5488 | 54.88% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein substrate | - | 0.9305 | 93.05% |
| CYP3A4 substrate | - | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8146 | 81.46% |
| CYP2C9 inhibition | + | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.6800 | 68.00% |
| CYP2D6 inhibition | - | 0.7178 | 71.78% |
| CYP1A2 inhibition | + | 0.9216 | 92.16% |
| CYP2C8 inhibition | - | 0.8333 | 83.33% |
| CYP inhibitory promiscuity | - | 0.7417 | 74.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7609 | 76.09% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | + | 0.8380 | 83.80% |
| Skin irritation | + | 0.6627 | 66.27% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8300 | 83.00% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6784 | 67.84% |
| Acute Oral Toxicity (c) | II | 0.4970 | 49.70% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.7764 | 77.64% |
| Thyroid receptor binding | - | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.9018 | 90.18% |
| Aromatase binding | + | 0.6088 | 60.88% |
| PPAR gamma | + | 0.8208 | 82.08% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.00% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.52% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.98% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.69% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.96% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.07% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51354811 |
| LOTUS | LTS0118585 |
| wikiData | Q27138389 |