Flavichalasine N
| Internal ID | e4a19047-cb6d-411a-a650-96a0f7831f3d |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,5S,7R,10E,12S,15S,16S,17S)-5,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-10,13-diene-3,6,19-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35NO6/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)31-24(16,21)23(30)25-17/h9-10,12,15-19,21,26-27H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,19+,21+,24-/m1/s1 |
| InChI Key | CPUYYHYAZGIPJE-UABZHNFOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H35NO6 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1R,5S,7R,10E,12S,15S,16S,17S)-5,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-10,13-diene-3,6,19-trione |
| (1R,5S,7R,10E,12S,15S,16S,17S)-5,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo(10.7.0.01,16)nonadeca-10,13-diene-3,6,19-trione |
| RefChem:140610 |
| CHEBI:218134 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9483 | 94.83% |
| Caco-2 | - | 0.6561 | 65.61% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5680 | 56.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein inhibitior | - | 0.5439 | 54.39% |
| P-glycoprotein substrate | + | 0.5693 | 56.93% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.8918 | 89.18% |
| CYP2C9 inhibition | - | 0.8426 | 84.26% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.9072 | 90.72% |
| CYP2C8 inhibition | - | 0.7399 | 73.99% |
| CYP inhibitory promiscuity | - | 0.6978 | 69.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4384 | 43.84% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.7059 | 70.59% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7040 | 70.40% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6708 | 67.08% |
| Acute Oral Toxicity (c) | III | 0.4905 | 49.05% |
| Estrogen receptor binding | + | 0.7261 | 72.61% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.5396 | 53.96% |
| Glucocorticoid receptor binding | + | 0.7916 | 79.16% |
| Aromatase binding | + | 0.5879 | 58.79% |
| PPAR gamma | + | 0.5665 | 56.65% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8054 | 80.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.35% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.73% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.51% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.40% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.73% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.65% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.51% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.08% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.71% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
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 | 139591289 |
| LOTUS | LTS0150036 |
| wikiData | Q104967788 |