(1R,9S,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,16-tetraen-5-ol
| Internal ID | 61a47ba1-45b3-42fb-bb5d-f20fef801069 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1R,9S,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,16-tetraen-5-ol |
| SMILES (Canonical) | CC1=CC2CC3=C(C=CC(=N3)O)C4(C1)C2CCCN4 |
| SMILES (Isomeric) | CC1=C[C@@H]2CC3=C(C=CC(=N3)O)[C@@]4(C1)[C@@H]2CCCN4 |
| InChI | InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12-,16-/m1/s1 |
| InChI Key | YYWGABLTRMRUIT-XHBSWPGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 45.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9S,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,16-tetraen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r9s10r-16-methyl-614-diazatetracyclo7530110027heptadeca-273516-tetraen-5-ol.jpg "2D Structure of (1R,9S,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,16-tetraen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.4897 | 48.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5872 | 58.72% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7805 | 78.05% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.5420 | 54.20% |
| CYP3A4 substrate | + | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | + | 0.3468 | 34.68% |
| CYP3A4 inhibition | - | 0.6938 | 69.38% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | - | 0.6048 | 60.48% |
| CYP2D6 inhibition | - | 0.7940 | 79.40% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4897 | 48.97% |
| CYP inhibitory promiscuity | - | 0.6974 | 69.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9648 | 96.48% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7229 | 72.29% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5523 | 55.23% |
| skin sensitisation | - | 0.8003 | 80.03% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | III | 0.5473 | 54.73% |
| Estrogen receptor binding | - | 0.6149 | 61.49% |
| Androgen receptor binding | + | 0.5400 | 54.00% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.6342 | 63.42% |
| Aromatase binding | - | 0.7151 | 71.51% |
| PPAR gamma | + | 0.5783 | 57.83% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7577 | 75.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.26% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.76% | 96.39% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.29% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.61% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.96% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.08% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.80% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.74% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.99% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.68% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5281551 |
| LOTUS | LTS0077265 |
| wikiData | Q105368952 |