Radianspene K
| Internal ID | d28fbdec-8031-44a6-aff0-ed398a905972 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (6R,9R,12S)-4,12-dihydroxy-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,13(16)-triene-3,14-dione |
| SMILES (Canonical) | CC(C)C1=C(C(=O)C2=C3C4=C(C(CCC4(CCC21C)C)O)C(=O)N3)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=O)C2=C3C4=C([C@H](CC[C@]4(CC[C@@]21C)C)O)C(=O)N3)O |
| InChI | InChI=1S/C20H25NO4/c1-9(2)12-16(23)17(24)14-15-13-11(18(25)21-15)10(22)5-6-19(13,3)7-8-20(12,14)4/h9-10,22-23H,5-8H2,1-4H3,(H,21,25)/t10-,19-,20+/m0/s1 |
| InChI Key | FWKOMHSJYZOWQO-UUADDVKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25NO4 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.6635 | 66.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7384 | 73.84% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5643 | 56.43% |
| BSEP inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.6483 | 64.83% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9413 | 94.13% |
| CYP2C9 inhibition | - | 0.7019 | 70.19% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.6961 | 69.61% |
| CYP2C8 inhibition | - | 0.9178 | 91.78% |
| CYP inhibitory promiscuity | - | 0.7554 | 75.54% |
| UGT catelyzed | - | 0.7638 | 76.38% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5393 | 53.93% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9105 | 91.05% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4903 | 49.03% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6574 | 65.74% |
| skin sensitisation | - | 0.8327 | 83.27% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.4737 | 47.37% |
| Estrogen receptor binding | + | 0.6857 | 68.57% |
| Androgen receptor binding | + | 0.5679 | 56.79% |
| Thyroid receptor binding | + | 0.6282 | 62.82% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.5532 | 55.32% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9291 | 92.91% |
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 | 98.56% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.58% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.35% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.91% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.49% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.41% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.92% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.43% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.84% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.45% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.69% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.02% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.79% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.03% | 88.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101585010 |
| LOTUS | LTS0132042 |
| wikiData | Q75063646 |