11-Deoxylandomycinone
| Internal ID | cd7284d2-fd86-4ff2-84d5-59b021de8d50 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (6R)-1,6,8-trihydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,13,20-22H,7H2,1H3/t13-/m1/s1 |
| InChI Key | GXZRNSVPVOEPLF-CYBMUJFWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14O5 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEBI:81889 |
| C18682 |
| Q27155647 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.4913 | 49.13% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8406 | 84.06% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7170 | 71.70% |
| P-glycoprotein inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein substrate | - | 0.8343 | 83.43% |
| CYP3A4 substrate | + | 0.5489 | 54.89% |
| CYP2C9 substrate | - | 0.7838 | 78.38% |
| CYP2D6 substrate | - | 0.8160 | 81.60% |
| CYP3A4 inhibition | - | 0.5715 | 57.15% |
| CYP2C9 inhibition | + | 0.7664 | 76.64% |
| CYP2C19 inhibition | - | 0.5238 | 52.38% |
| CYP2D6 inhibition | - | 0.6189 | 61.89% |
| CYP1A2 inhibition | + | 0.7903 | 79.03% |
| CYP2C8 inhibition | - | 0.8547 | 85.47% |
| CYP inhibitory promiscuity | + | 0.5597 | 55.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8524 | 85.24% |
| Carcinogenicity (trinary) | Non-required | 0.4575 | 45.75% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.5852 | 58.52% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7961 | 79.61% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.6530 | 65.30% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6038 | 60.38% |
| Acute Oral Toxicity (c) | III | 0.4105 | 41.05% |
| Estrogen receptor binding | + | 0.6688 | 66.88% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | - | 0.7377 | 73.77% |
| Glucocorticoid receptor binding | + | 0.8426 | 84.26% |
| Aromatase binding | - | 0.7246 | 72.46% |
| PPAR gamma | + | 0.8227 | 82.27% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.66% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.00% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.61% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.81% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.58% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.46% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.31% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.83% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.54% | 96.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.81% | 95.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.63% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.39% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.12% | 93.65% |
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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| PubChem | 51031024 |
| LOTUS | LTS0016298 |
| wikiData | Q27155647 |