Chrysosporazine I
| Internal ID | 39ffb058-9362-4af5-b4fc-7aab5d1af3ec |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H32N2O9/c1-18(36)34-15-23-28(21-12-25(39-3)30-27(13-21)41-17-43-30)33(31(44-33)20-7-5-4-6-8-20)32(37)35(23)14-22(34)9-19-10-24(38-2)29-26(11-19)40-16-42-29/h4-8,10-13,22-23,28,31H,9,14-17H2,1-3H3/t22-,23+,28+,31-,33+/m0/s1 |
| InChI Key | IKMTWSYMQMGXCQ-HGSJAIJISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H32N2O9 |
| Molecular Weight | 600.60 g/mol |
| Exact Mass | 600.21078060 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3'-phenylspiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,2'-oxirane]-6-one |
| (3S,3'S,7R,8R,8aS)-2-acetyl-8-(7-methoxy-1,3-benzodioxol-5-yl)-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)-3'-phenylspiro(3,4,8,8a-tetrahydro-1H-pyrrolo(1,2-a)pyrazine-7,2'-oxirane)-6-one |
| RefChem:126035 |
| CHEMBL4646024 |
| CHEBI:220160 |
| BDBM50537906 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8437 | 84.37% |
| Caco-2 | - | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4201 | 42.01% |
| OATP2B1 inhibitior | - | 0.7061 | 70.61% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein substrate | + | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | + | 0.8863 | 88.63% |
| CYP2C9 inhibition | + | 0.6171 | 61.71% |
| CYP2C19 inhibition | + | 0.6119 | 61.19% |
| CYP2D6 inhibition | - | 0.8040 | 80.40% |
| CYP1A2 inhibition | - | 0.7979 | 79.79% |
| CYP2C8 inhibition | + | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | + | 0.7369 | 73.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.7962 | 79.62% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9225 | 92.25% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5911 | 59.11% |
| skin sensitisation | - | 0.8821 | 88.21% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6542 | 65.42% |
| Acute Oral Toxicity (c) | III | 0.6446 | 64.46% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.8475 | 84.75% |
| Aromatase binding | - | 0.5474 | 54.74% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.7228 | 72.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9341 | 93.41% |
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 | 98.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.59% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.68% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.41% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.73% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.81% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.80% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.30% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.47% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.13% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.02% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.27% | 93.99% |
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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| PubChem | 146684651 |
| LOTUS | LTS0256123 |
| wikiData | Q105114801 |