Schizine A
| Internal ID | a84d5e18-3fdf-4105-8a16-5d0292e9e3ba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | (1R,4S,7S,10S,19S)-4-benzyl-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.01,10.02,7.016,19]nonadeca-2,12-diene-5,18-dione |
| SMILES (Canonical) | CC1(CC2C(=NC(C(=O)O2)CC3=CC=CC=C3)C45C1CC=C6C4C(OC6)OC5=O)C |
| SMILES (Isomeric) | CC1(C[C@H]2C(=N[C@H](C(=O)O2)CC3=CC=CC=C3)[C@@]45[C@H]1CC=C6[C@@H]4C(OC6)OC5=O)C |
| InChI | InChI=1S/C24H25NO5/c1-23(2)11-16-19(25-15(20(26)29-16)10-13-6-4-3-5-7-13)24-17(23)9-8-14-12-28-21(18(14)24)30-22(24)27/h3-8,15-18,21H,9-12H2,1-2H3/t15-,16-,17-,18+,21?,24+/m0/s1 |
| InChI Key | RBSOENWVDSWYOE-ZNWKUMHUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H25NO5 |
| Molecular Weight | 407.50 g/mol |
| Exact Mass | 407.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL3582030 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5604 | 56.04% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6501 | 65.01% |
| P-glycoprotein inhibitior | + | 0.8549 | 85.49% |
| P-glycoprotein substrate | - | 0.5466 | 54.66% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8307 | 83.07% |
| CYP3A4 inhibition | - | 0.6546 | 65.46% |
| CYP2C9 inhibition | - | 0.7855 | 78.55% |
| CYP2C19 inhibition | - | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.8661 | 86.61% |
| CYP1A2 inhibition | - | 0.5634 | 56.34% |
| CYP2C8 inhibition | + | 0.5722 | 57.22% |
| CYP inhibitory promiscuity | - | 0.5204 | 52.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5130 | 51.30% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7385 | 73.85% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7195 | 71.95% |
| Acute Oral Toxicity (c) | III | 0.6122 | 61.22% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | + | 0.6506 | 65.06% |
| Glucocorticoid receptor binding | + | 0.7745 | 77.45% |
| Aromatase binding | + | 0.5667 | 56.67% |
| PPAR gamma | + | 0.6308 | 63.08% |
| Honey bee toxicity | - | 0.7714 | 77.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.61% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 93.20% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.66% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.09% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.43% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.18% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122179282 |
| LOTUS | LTS0192907 |
| wikiData | Q77386346 |