Campyridone B
| Internal ID | c100e0c6-5339-432b-adda-046abc14bdbd |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (3S,4aS,5R,6S,8aS)-7'-(4-hydroxyphenyl)-3,8-dimethyl-5-prop-1-enylspiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-6,2'-5H-furo[3,2-c]pyridine]-3',4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO4/c1-4-5-22-20-12-15(2)6-11-19(20)16(3)13-27(22)25(30)23-24(32-27)21(14-28-26(23)31)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-20,22,29H,6,11-12H2,1-3H3,(H,28,31)/t15-,19+,20-,22+,27+/m0/s1 |
| InChI Key | GEYGPUPQINIUPM-HGSFEQNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H29NO4 |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6363 | 63.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7072 | 70.72% |
| BSEP inhibitior | + | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | + | 0.8408 | 84.08% |
| P-glycoprotein substrate | + | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.6880 | 68.80% |
| CYP2C9 substrate | + | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.7532 | 75.32% |
| CYP2C9 inhibition | - | 0.6628 | 66.28% |
| CYP2C19 inhibition | - | 0.7358 | 73.58% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | + | 0.6062 | 60.62% |
| CYP2C8 inhibition | + | 0.7880 | 78.80% |
| CYP inhibitory promiscuity | - | 0.6215 | 62.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9636 | 96.36% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6884 | 68.84% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.5000 | 50.00% |
| Estrogen receptor binding | + | 0.7235 | 72.35% |
| Androgen receptor binding | + | 0.7687 | 76.87% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.8778 | 87.78% |
| Aromatase binding | + | 0.7124 | 71.24% |
| PPAR gamma | + | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.62% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.52% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.23% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.88% | 91.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.11% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.89% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.74% | 91.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.41% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.90% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.24% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.85% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.27% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.31% | 93.03% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.25% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.10% | 97.79% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.03% | 97.28% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.42% | 93.40% |
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 | 139584433 |
| LOTUS | LTS0162848 |
| wikiData | Q77368896 |