(+)-6-epi-stephacidin A
| Internal ID | d57c24f0-a4d9-4237-a021-c15dc821e6ba |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | (1R,17R,19R)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaen-26-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31N3O2/c1-23(2)10-8-16-18(31-23)7-6-15-17-12-25-14-29-11-5-9-26(29,22(30)28-25)13-19(25)24(3,4)21(17)27-20(15)16/h6-8,10,19,27H,5,9,11-14H2,1-4H3,(H,28,30)/t19-,25+,26-/m1/s1 |
| InChI Key | JMBZQJZJAXXGDP-JSRBVGTNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H31N3O2 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.24162724 g/mol |
| Topological Polar Surface Area (TPSA) | 57.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.6861 | 68.61% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5789 | 57.89% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9037 | 90.37% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | + | 0.6946 | 69.46% |
| P-glycoprotein substrate | + | 0.6802 | 68.02% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7103 | 71.03% |
| CYP3A4 inhibition | - | 0.5104 | 51.04% |
| CYP2C9 inhibition | - | 0.7260 | 72.60% |
| CYP2C19 inhibition | - | 0.6217 | 62.17% |
| CYP2D6 inhibition | + | 0.5899 | 58.99% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | + | 0.5607 | 56.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8952 | 89.52% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7098 | 70.98% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.7303 | 73.03% |
| Thyroid receptor binding | + | 0.7260 | 72.60% |
| Glucocorticoid receptor binding | + | 0.6238 | 62.38% |
| Aromatase binding | + | 0.7650 | 76.50% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.7754 | 77.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8893 | 88.93% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.94% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.66% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.92% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.17% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.94% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.01% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.48% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.15% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.99% | 85.30% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.89% | 88.56% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 86.87% | 90.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.11% | 98.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.81% | 90.08% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.38% | 99.29% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.29% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.77% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.63% | 91.49% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.57% | 97.28% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.11% | 90.24% |
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 | 139588734 |
| LOTUS | LTS0274522 |
| wikiData | Q105131250 |