10-amino-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
| Internal ID | 36857520-b1fb-44a5-84e4-59bb0603a869 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-amino-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one |
| SMILES (Canonical) | C1CN=C2C=C(C(=O)C3=C2C1=CN3C4C(C(C(O4)CO)O)O)N |
| SMILES (Isomeric) | C1CN=C2C=C(C(=O)C3=C2C1=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)N |
| InChI | InChI=1S/C15H17N3O5/c16-7-3-8-10-6(1-2-17-8)4-18(11(10)12(7)20)15-14(22)13(21)9(5-19)23-15/h3-4,9,13-15,19,21-22H,1-2,5,16H2/t9-,13-,14-,15?/m1/s1 |
| InChI Key | AUNGFOATFKRUPG-RMWGGLLESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17N3O5 |
| Molecular Weight | 319.31 g/mol |
| Exact Mass | 319.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10-amino-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/f7cf8650-85a2-11ee-ac65-c5b9f6144f76.jpg "2D Structure of 10-amino-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6759 | 67.59% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4363 | 43.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.8659 | 86.59% |
| P-glycoprotein substrate | - | 0.7663 | 76.63% |
| CYP3A4 substrate | + | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8074 | 80.74% |
| CYP3A4 inhibition | - | 0.5885 | 58.85% |
| CYP2C9 inhibition | - | 0.8487 | 84.87% |
| CYP2C19 inhibition | - | 0.8725 | 87.25% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.7147 | 71.47% |
| CYP2C8 inhibition | - | 0.9244 | 92.44% |
| CYP inhibitory promiscuity | - | 0.7929 | 79.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9945 | 99.45% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5318 | 53.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5527 | 55.27% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6713 | 67.13% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5900 | 59.00% |
| Acute Oral Toxicity (c) | III | 0.4835 | 48.35% |
| Estrogen receptor binding | + | 0.6470 | 64.70% |
| Androgen receptor binding | - | 0.5230 | 52.30% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.6192 | 61.92% |
| Aromatase binding | + | 0.7383 | 73.83% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7696 | 76.96% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.86% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 93.86% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.70% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.55% | 95.89% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 86.98% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.90% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.60% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.54% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.83% | 96.21% |
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 | 163095298 |
| LOTUS | LTS0216790 |
| wikiData | Q104919048 |