(-)-Stephacidin A
| Internal ID | ca5a22ce-82cc-464f-a0e1-36b8e0a18dda |
| 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-pentaene-24,26-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m1/s1 |
| InChI Key | YCWBTRJVYADFLQ-IAIFEWERSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C26H29N3O3 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| sarpong107 |
| CHEMBL4096538 |
| EM07-137C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.7044 | 70.44% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9359 | 93.59% |
| P-glycoprotein inhibitior | + | 0.7076 | 70.76% |
| P-glycoprotein substrate | + | 0.6837 | 68.37% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8257 | 82.57% |
| CYP3A4 inhibition | + | 0.5366 | 53.66% |
| CYP2C9 inhibition | - | 0.6122 | 61.22% |
| CYP2C19 inhibition | - | 0.5175 | 51.75% |
| CYP2D6 inhibition | - | 0.6644 | 66.44% |
| CYP1A2 inhibition | - | 0.6950 | 69.50% |
| CYP2C8 inhibition | - | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | + | 0.6131 | 61.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.8066 | 80.66% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7537 | 75.37% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7254 | 72.54% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.7917 | 79.17% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.6833 | 68.33% |
| Glucocorticoid receptor binding | + | 0.6351 | 63.51% |
| Aromatase binding | + | 0.7304 | 73.04% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 98.91% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.65% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.11% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.03% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.69% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.93% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.75% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.40% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.03% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.64% | 99.29% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.15% | 98.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.51% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.77% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.47% | 80.96% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.03% | 98.59% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.65% | 95.56% |
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 | 11407797 |
| LOTUS | LTS0045262 |
| wikiData | Q105346546 |