Cangumycin C
| Internal ID | ed75b650-750b-4935-a5e2-702a059690a1 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,5S,10S,11S)-11,13-dihydroxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),12(17),13,15-tetraene-3,18-dione |
| SMILES (Canonical) | CC1CC2=C(C(=O)C1)C34C(=O)C5=C(C(C3(O4)CC2)O)C(=CC=C5)O |
| SMILES (Isomeric) | C[C@H]1CC2=C(C(=O)C1)[C@@]34C(=O)C5=C([C@@H]([C@@]3(O4)CC2)O)C(=CC=C5)O |
| InChI | InChI=1S/C19H18O5/c1-9-7-10-5-6-18-17(23)14-11(3-2-4-12(14)20)16(22)19(18,24-18)15(10)13(21)8-9/h2-4,9,17,20,23H,5-8H2,1H3/t9-,17-,18-,19+/m0/s1 |
| InChI Key | NNMGLXNJGVNRCH-KUAJCHEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O5 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | + | 0.5835 | 58.35% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6205 | 62.05% |
| BSEP inhibitior | - | 0.8563 | 85.63% |
| P-glycoprotein inhibitior | - | 0.8888 | 88.88% |
| P-glycoprotein substrate | - | 0.5900 | 59.00% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.8068 | 80.68% |
| CYP2C9 inhibition | - | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.6556 | 65.56% |
| CYP2D6 inhibition | - | 0.8662 | 86.62% |
| CYP1A2 inhibition | + | 0.5847 | 58.47% |
| CYP2C8 inhibition | - | 0.6948 | 69.48% |
| CYP inhibitory promiscuity | - | 0.7800 | 78.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5575 | 55.75% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.6669 | 66.69% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7883 | 78.83% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6144 | 61.44% |
| skin sensitisation | - | 0.7624 | 76.24% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5424 | 54.24% |
| Acute Oral Toxicity (c) | III | 0.4346 | 43.46% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | + | 0.6614 | 66.14% |
| Thyroid receptor binding | - | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.6319 | 63.19% |
| PPAR gamma | + | 0.7861 | 78.61% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 99.24% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.11% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.51% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.17% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.79% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.14% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.03% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.46% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.67% | 93.03% |
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 | 146683609 |
| LOTUS | LTS0203076 |
| wikiData | Q105182207 |