Setosphalide A
| Internal ID | 93641348-4bd1-409a-8f4f-c02c816601de |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3R,3'S,5'S)-3',7-dihydroxy-5,6-dimethoxy-5'-propylspiro[2-benzofuran-3,2'-oxolane]-1-one |
| SMILES (Canonical) | CCCC1CC(C2(O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O |
| SMILES (Isomeric) | CCC[C@H]1C[C@@H]([C@@]2(O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC)O |
| InChI | InChI=1S/C16H20O7/c1-4-5-8-6-11(17)16(22-8)9-7-10(20-2)14(21-3)13(18)12(9)15(19)23-16/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11-,16+/m0/s1 |
| InChI Key | DGQQJNWIUCEYSV-LFZOIZTFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL4211553 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9357 | 93.57% |
| Caco-2 | + | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7171 | 71.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8656 | 86.56% |
| OATP1B3 inhibitior | + | 0.8547 | 85.47% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6386 | 63.86% |
| P-glycoprotein inhibitior | - | 0.7714 | 77.14% |
| P-glycoprotein substrate | - | 0.6260 | 62.60% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.5738 | 57.38% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | - | 0.5898 | 58.98% |
| CYP2C9 inhibition | - | 0.7570 | 75.70% |
| CYP2C19 inhibition | - | 0.7044 | 70.44% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.6174 | 61.74% |
| CYP2C8 inhibition | + | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.7181 | 71.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4676 | 46.76% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8343 | 83.43% |
| Skin irritation | - | 0.7229 | 72.29% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6475 | 64.75% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | II | 0.3471 | 34.71% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | + | 0.5597 | 55.97% |
| Thyroid receptor binding | + | 0.6205 | 62.05% |
| Glucocorticoid receptor binding | + | 0.8767 | 87.67% |
| Aromatase binding | + | 0.6862 | 68.62% |
| PPAR gamma | + | 0.6634 | 66.34% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9152 | 91.52% |
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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.82% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.82% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.11% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.69% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.83% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.47% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.40% | 96.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.24% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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 | 139590088 |
| LOTUS | LTS0062134 |
| wikiData | Q104979136 |