Cangumycin A
| Internal ID | 86809361-4089-49d9-aed4-7edb1814ea53 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3S,5S,6R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(24)19(14,26)18(25)16(9)23/h2-4,7,14,16-18,20,23-26H,5-6H2,1H3/t7-,14+,16-,17-,18+,19+/m0/s1 |
| InChI Key | NFQFDMJGZPLWGI-KCXKHANESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.7566 | 75.66% |
| Blood Brain Barrier | - | 0.6379 | 63.79% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7754 | 77.54% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein substrate | - | 0.5493 | 54.93% |
| CYP3A4 substrate | + | 0.6125 | 61.25% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.8577 | 85.77% |
| CYP2C9 inhibition | - | 0.5821 | 58.21% |
| CYP2C19 inhibition | - | 0.7103 | 71.03% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | + | 0.6087 | 60.87% |
| CYP2C8 inhibition | - | 0.8292 | 82.92% |
| CYP inhibitory promiscuity | - | 0.7815 | 78.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.6008 | 60.08% |
| Skin corrosion | - | 0.8681 | 86.81% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6507 | 65.07% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.6356 | 63.56% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6660 | 66.60% |
| Acute Oral Toxicity (c) | III | 0.3940 | 39.40% |
| Estrogen receptor binding | - | 0.4788 | 47.88% |
| Androgen receptor binding | + | 0.6724 | 67.24% |
| Thyroid receptor binding | - | 0.7010 | 70.10% |
| Glucocorticoid receptor binding | + | 0.5932 | 59.32% |
| Aromatase binding | - | 0.5695 | 56.95% |
| PPAR gamma | + | 0.6073 | 60.73% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.36% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.08% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.39% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.95% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.34% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.70% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.22% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.51% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.80% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.49% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683607 |
| LOTUS | LTS0101722 |
| wikiData | Q105178621 |