Chrysosporazine J
| Internal ID | 67373c28-b23b-424a-b2d2-5c8f51b05acf |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2R,3S,6S,10R,11S)-5-acetyl-6-benzyl-13-methoxy-11-phenyl-15,17-dioxa-5,8-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(19),12,14(18)-trien-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H30N2O5/c1-18(34)32-16-23-26-22-14-24-29(38-17-37-24)30(36-2)27(22)25(20-11-7-4-8-12-20)28(26)31(35)33(23)15-21(32)13-19-9-5-3-6-10-19/h3-12,14,21,23,25-26,28H,13,15-17H2,1-2H3/t21-,23+,25-,26+,28+/m0/s1 |
| InChI Key | VTOITEGQWZFNRK-NCPBTPGXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H30N2O5 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Chrysosporazine J |
| BDBM50537907 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | + | 0.5348 | 53.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3774 | 37.74% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7682 | 76.82% |
| BSEP inhibitior | + | 0.9964 | 99.64% |
| P-glycoprotein inhibitior | + | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.5403 | 54.03% |
| CYP3A4 substrate | + | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 0.5597 | 55.97% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| 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 | + | 0.5065 | 50.65% |
| 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 | - | 0.9773 | 97.73% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8820 | 88.20% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5073 | 50.73% |
| Acute Oral Toxicity (c) | III | 0.7237 | 72.37% |
| Estrogen receptor binding | + | 0.6862 | 68.62% |
| Androgen receptor binding | + | 0.7726 | 77.26% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8183 | 81.83% |
| Aromatase binding | - | 0.7171 | 71.71% |
| PPAR gamma | + | 0.6316 | 63.16% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.28% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.22% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.24% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.28% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.48% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.72% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.19% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684652 |
| LOTUS | LTS0188612 |
| wikiData | Q105292901 |