Chrysosporazine C
| Internal ID | 27d40ba0-a429-4439-a917-2471791c4c5f |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | (3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1 |
| InChI Key | SLVWEXQROXQSAD-WBWMCNGVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H28N2O5 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Chrysosporazine C |
| BDBM50584509 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | + | 0.5815 | 58.15% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3774 | 37.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7682 | 76.82% |
| BSEP inhibitior | + | 0.9942 | 99.42% |
| P-glycoprotein inhibitior | + | 0.9683 | 96.83% |
| P-glycoprotein substrate | - | 0.5114 | 51.14% |
| CYP3A4 substrate | + | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 0.5851 | 58.51% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | + | 0.8990 | 89.90% |
| CYP2C9 inhibition | + | 0.6930 | 69.30% |
| CYP2C19 inhibition | + | 0.7124 | 71.24% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | - | 0.7790 | 77.90% |
| CYP2C8 inhibition | + | 0.5454 | 54.54% |
| CYP inhibitory promiscuity | + | 0.8099 | 80.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5920 | 59.20% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8510 | 85.10% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5661 | 56.61% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.7237 | 72.37% |
| Estrogen receptor binding | + | 0.6820 | 68.20% |
| Androgen receptor binding | + | 0.7516 | 75.16% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.8698 | 86.98% |
| Aromatase binding | - | 0.7117 | 71.17% |
| PPAR gamma | + | 0.5348 | 53.48% |
| Honey bee toxicity | - | 0.7633 | 76.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.31% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.04% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.92% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.71% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.17% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.16% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.74% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.36% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.25% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.86% | 99.52% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.09% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683260 |
| LOTUS | LTS0172526 |
| wikiData | Q105111168 |