Altercrasin C
| Internal ID | 056f1932-6284-4658-ae71-01b6aabec375 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,2S,5R,6R,10R,12S,13R,16R,18S)-6-hydroxy-5,12,16-trimethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-7,9,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27NO4/c1-11-4-7-14-13(10-11)6-9-15-16-8-5-12(2)22(27)19(26)23-18(25)21(16,22)17(24)20(14,15)3/h5-6,8-9,11-16,27H,4,7,10H2,1-3H3,(H,23,25,26)/t11-,12-,13-,14-,15+,16+,20+,21-,22+/m1/s1 |
| InChI Key | ZOSRQAKCEVCQIS-AHBJFKDVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H27NO4 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,2S,5R,6R,10R,12S,13R,16R,18S)-6-hydroxy-5,12,16-trimethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-7,9,11-trione |
| (1S,2S,5R,6R,10R,12S,13R,16R,18S)-6-hydroxy-5,12,16-trimethyl-8-azapentacyclo(10.8.0.02,10.06,10.013,18)icosa-3,19-diene-7,9,11-trione |
| RefChem:111505 |
| CHEBI:207965 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9313 | 93.13% |
| Caco-2 | - | 0.5148 | 51.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4381 | 43.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | - | 0.7117 | 71.17% |
| P-glycoprotein inhibitior | - | 0.7380 | 73.80% |
| P-glycoprotein substrate | - | 0.6183 | 61.83% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.8188 | 81.88% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.8202 | 82.02% |
| CYP2C8 inhibition | - | 0.8131 | 81.31% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9940 | 99.40% |
| Skin irritation | - | 0.7230 | 72.30% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6418 | 64.18% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7551 | 75.51% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.5379 | 53.79% |
| Androgen receptor binding | + | 0.6488 | 64.88% |
| Thyroid receptor binding | + | 0.5732 | 57.32% |
| Glucocorticoid receptor binding | + | 0.6983 | 69.83% |
| Aromatase binding | + | 0.6534 | 65.34% |
| PPAR gamma | + | 0.5621 | 56.21% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.76% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.64% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.80% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.79% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.28% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.44% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.58% | 96.43% |
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 | 146682918 |
| LOTUS | LTS0214524 |
| wikiData | Q105380694 |