Dnacin B1
| Internal ID | c9a84b9f-1e93-4431-86f3-4e14029e977e |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 13-amino-21-hydroxy-16-(hydroxymethyl)-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione |
| SMILES (Canonical) | CN1C2CC3C1C4C(C5=C(C(N4C2O)CO)C(=O)C(=CC5=O)N)N6C3OCC6 |
| SMILES (Isomeric) | CN1C2CC3C1C4C(C5=C(C(N4C2O)CO)C(=O)C(=CC5=O)N)N6C3OCC6 |
| InChI | InChI=1S/C19H24N4O5/c1-21-9-4-7-14(21)16-15(22-2-3-28-19(7)22)13-11(25)5-8(20)17(26)12(13)10(6-24)23(16)18(9)27/h5,7,9-10,14-16,18-19,24,27H,2-4,6,20H2,1H3 |
| InChI Key | BJHZMIHVUMIBSL-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C19H24N4O5 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.17466988 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.62 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 76828-84-7 |
| 13-amino-21-hydroxy-16-(hydroxymethyl)-20-methyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione |
| DTXSID70998147 |
| 11-Amino-7-hydroxy-9-(hydroxymethyl)-5-methyl-1,2,3a,4,4a,6,7,9,13b,13c-decahydro-5H-4,6-methanobenzo[h][1,3]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-10,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8594 | 85.94% |
| Caco-2 | - | 0.5959 | 59.59% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5133 | 51.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | - | 0.7564 | 75.64% |
| P-glycoprotein substrate | + | 0.6172 | 61.72% |
| CYP3A4 substrate | + | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.9457 | 94.57% |
| CYP2C9 inhibition | - | 0.8019 | 80.19% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.7505 | 75.05% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5175 | 51.75% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.5406 | 54.06% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6751 | 67.51% |
| skin sensitisation | - | 0.8554 | 85.54% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6663 | 66.63% |
| Acute Oral Toxicity (c) | III | 0.5307 | 53.07% |
| Estrogen receptor binding | - | 0.5843 | 58.43% |
| Androgen receptor binding | + | 0.7601 | 76.01% |
| Thyroid receptor binding | - | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | - | 0.5118 | 51.18% |
| Aromatase binding | - | 0.6634 | 66.34% |
| PPAR gamma | + | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.6791 | 67.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5553 | 55.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.26% | 95.93% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 96.50% | 91.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.83% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 94.16% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.06% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.00% | 80.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.21% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.12% | 94.66% |
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 | 3086066 |
| LOTUS | LTS0271898 |
| wikiData | Q77369349 |