Hunanamycin A
| Internal ID | 3615bd10-f79f-46ee-a102-e82c04f62517 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines |
| IUPAC Name | 7,8,10,10-tetramethyl-4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N2O6/c1-10-7-12-16-15(11(10)2)20(3,4)5-6-21(16)18(27)19(28)22(12)8-13(24)17(26)14(25)9-23/h7,13-14,17,23-26H,5-6,8-9H2,1-4H3/t13-,14+,17-/m0/s1 |
| InChI Key | LYYBLXIQELVYAH-VBQJREDUSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H28N2O6 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL5177659 |
| SCHEMBL16389619 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7328 | 73.28% |
| Caco-2 | - | 0.6502 | 65.02% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4636 | 46.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7575 | 75.75% |
| P-glycoprotein inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein substrate | - | 0.5537 | 55.37% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| CYP2C9 substrate | - | 0.8049 | 80.49% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.5892 | 58.92% |
| CYP2C9 inhibition | - | 0.7978 | 79.78% |
| CYP2C19 inhibition | - | 0.7226 | 72.26% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | - | 0.7989 | 79.89% |
| CYP inhibitory promiscuity | - | 0.8213 | 82.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6296 | 62.96% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4949 | 49.49% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6240 | 62.40% |
| skin sensitisation | - | 0.8862 | 88.62% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8182 | 81.82% |
| Acute Oral Toxicity (c) | III | 0.6303 | 63.03% |
| Estrogen receptor binding | + | 0.7469 | 74.69% |
| Androgen receptor binding | + | 0.6044 | 60.44% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | - | 0.5247 | 52.47% |
| PPAR gamma | + | 0.7123 | 71.23% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4082 | 40.82% |
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 | 98.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.01% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.20% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.61% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.36% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.07% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.16% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.78% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.57% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71521235 |
| LOTUS | LTS0092960 |
| wikiData | Q105159666 |