Spongiapyridine
| Internal ID | 7d0e200b-5ff0-4650-a4da-cb8b694ee628 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (4bS,6aR,10aR,10bR)-8-hydroxy-4b-(hydroxymethyl)-7,10a-dimethyl-5,6,6a,10,10b,11-hexahydronaphtho[1,2-h]isoquinoline-9,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO4/c1-11-13-3-5-20(10-22)14-9-21-6-4-12(14)15(23)7-17(20)19(13,2)8-16(24)18(11)25/h4,6,9,13,17,22,25H,3,5,7-8,10H2,1-2H3/t13-,17+,19-,20+/m0/s1 |
| InChI Key | WWOXAHBDNXJAHA-YXHXOZEPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H23NO4 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 87.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.5571 | 55.71% |
| Blood Brain Barrier | + | 0.5465 | 54.65% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.5351 | 53.51% |
| BSEP inhibitior | + | 0.5874 | 58.74% |
| P-glycoprotein inhibitior | - | 0.9031 | 90.31% |
| P-glycoprotein substrate | - | 0.6269 | 62.69% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | + | 0.7119 | 71.19% |
| CYP2C9 inhibition | - | 0.8032 | 80.32% |
| CYP2C19 inhibition | - | 0.8055 | 80.55% |
| CYP2D6 inhibition | - | 0.8691 | 86.91% |
| CYP1A2 inhibition | + | 0.5951 | 59.51% |
| CYP2C8 inhibition | + | 0.6631 | 66.31% |
| CYP inhibitory promiscuity | - | 0.5562 | 55.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7274 | 72.74% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5098 | 50.98% |
| skin sensitisation | - | 0.8499 | 84.99% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6039 | 60.39% |
| Acute Oral Toxicity (c) | III | 0.6746 | 67.46% |
| Estrogen receptor binding | + | 0.5306 | 53.06% |
| Androgen receptor binding | + | 0.6139 | 61.39% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6532 | 65.32% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | - | 0.4917 | 49.17% |
| Honey bee toxicity | - | 0.8816 | 88.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.66% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.19% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.52% | 91.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.84% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.17% | 91.24% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.50% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.53% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.89% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.55% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.28% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.06% | 93.04% |
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 | 118708022 |
| LOTUS | LTS0003971 |
| wikiData | Q105314195 |