Spirobrocazine C
| Internal ID | 32de1a96-107e-4b82-8606-9111496c7adf |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,6'Z)-6'-[(2-hydroxyphenyl)methylidene]spiro[3H-1-benzofuran-2,3'-piperazine]-2',5'-dione |
| SMILES (Canonical) | C1C2=CC=CC=C2OC13C(=O)NC(=CC4=CC=CC=C4O)C(=O)N3 |
| SMILES (Isomeric) | C1C2=CC=CC=C2O[C@@]13C(=O)N/C(=C\C4=CC=CC=C4O)/C(=O)N3 |
| InChI | InChI=1S/C18H14N2O4/c21-14-7-3-1-5-11(14)9-13-16(22)20-18(17(23)19-13)10-12-6-2-4-8-15(12)24-18/h1-9,21H,10H2,(H,19,23)(H,20,22)/b13-9-/t18-/m1/s1 |
| InChI Key | OMZTVPPJRIMQEW-YVJSUPCUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H14N2O4 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (2R,6'Z)-6'-((2-hydroxyphenyl)methylidene)spiro(3H-1-benzofuran-2,3'-piperazine)-2',5'-dione |
| (2R,6'Z)-6'-[(2-hydroxyphenyl)methylidene]spiro[3H-1-benzofuran-2,3'-piperazine]-2',5'-dione |
| RefChem:184836 |
| CHEMBL4578474 |
| CHEBI:216322 |
| (2R,6'Z)-6'-[(2-hydroxyphenyl)methylidene]spiro[3H-1-benzouran-2,3'-piperazine]-2',5'-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.7693 | 76.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5829 | 58.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9636 | 96.36% |
| BSEP inhibitior | - | 0.4817 | 48.17% |
| P-glycoprotein inhibitior | - | 0.8320 | 83.20% |
| P-glycoprotein substrate | - | 0.8585 | 85.85% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.9361 | 93.61% |
| CYP2C9 inhibition | - | 0.7424 | 74.24% |
| CYP2C19 inhibition | - | 0.8466 | 84.66% |
| CYP2D6 inhibition | - | 0.8277 | 82.77% |
| CYP1A2 inhibition | - | 0.6984 | 69.84% |
| CYP2C8 inhibition | - | 0.8031 | 80.31% |
| CYP inhibitory promiscuity | - | 0.8727 | 87.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9346 | 93.46% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5968 | 59.68% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | + | 0.8394 | 83.94% |
| Androgen receptor binding | + | 0.7655 | 76.55% |
| Thyroid receptor binding | - | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | + | 0.7225 | 72.25% |
| PPAR gamma | + | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6738 | 67.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.20% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.28% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.31% | 88.84% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.28% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.06% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
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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| There are no matching plants. |
| PubChem | 132600336 |
| LOTUS | LTS0031247 |
| wikiData | Q77499259 |