Chrysosporazine K
| Internal ID | 048433dd-fdc1-40f0-817d-e7c67db02029 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (2R,3S,6S,10S,11S)-5-acetyl-6-benzyl-10-hydroxy-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/C31H30N2O6/c1-18(34)32-16-23-27-22-14-24-28(39-17-38-24)29(37-2)25(22)26(20-11-7-4-8-12-20)31(27,36)30(35)33(23)15-21(32)13-19-9-5-3-6-10-19/h3-12,14,21,23,26-27,36H,13,15-17H2,1-2H3/t21-,23+,26-,27+,31-/m0/s1 |
| InChI Key | HPVOHQVKBZIFOZ-MPPANQFJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H30N2O6 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Chrysosporazine K |
| BDBM50537908 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6513 | 65.13% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4995 | 49.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8044 | 80.44% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.9379 | 93.79% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6915 | 69.15% |
| CYP2C9 substrate | - | 0.5714 | 57.14% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | + | 0.8224 | 82.24% |
| CYP2C9 inhibition | + | 0.5905 | 59.05% |
| CYP2C19 inhibition | + | 0.5976 | 59.76% |
| CYP2D6 inhibition | - | 0.7528 | 75.28% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | + | 0.5344 | 53.44% |
| CYP inhibitory promiscuity | + | 0.7068 | 70.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.7347 | 73.47% |
| Androgen receptor binding | + | 0.7917 | 79.17% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.8022 | 80.22% |
| Aromatase binding | - | 0.6516 | 65.16% |
| PPAR gamma | + | 0.6786 | 67.86% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9212 | 92.12% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 |
820 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.05% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.02% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.74% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.61% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.35% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.23% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.42% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.81% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.08% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.70% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684653 |
| LOTUS | LTS0131043 |
| wikiData | Q105031907 |