Spiroapplanatumine F
| Internal ID | 698097b7-7e73-4abe-98ea-592d95b1d0ea |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (1'R,2R)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro[1-benzofuran-2,2'-cyclohept-4-ene]-1'-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=CCCC(C2(C1)C(=O)C3=C(O2)C=CC(=C3)O)C(=O)O |
| SMILES (Isomeric) | COC(=O)C1=CCC[C@H]([C@]2(C1)C(=O)C3=C(O2)C=CC(=C3)O)C(=O)O |
| InChI | InChI=1S/C17H16O7/c1-23-16(22)9-3-2-4-12(15(20)21)17(8-9)14(19)11-7-10(18)5-6-13(11)24-17/h3,5-7,12,18H,2,4,8H2,1H3,(H,20,21)/t12-,17+/m0/s1 |
| InChI Key | ZALUTFUTOCLYRF-YVEFUNNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1'R,2R)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro(1-benzofuran-2,2'-cyclohept-4-ene)-1'-carboxylic acid |
| (1'R,2R)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro[1-benzofuran-2,2'-cyclohept-4-ene]-1'-carboxylic acid |
| (2R,7'r)-5-Hydroxy-3'-(methoxycarbonyl)-3-oxo-3H-spiro(1-benzofuran-2,1'-cycloheptan)-3'-ene-7'-carboxylate |
| (2R,7'r)-5-Hydroxy-3'-(methoxycarbonyl)-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptan]-3'-ene-7'-carboxylate |
| RefChem:184817 |
| CHEBI:206396 |
| (1'R,2R)-5-hydroxy-4'-methoxycarbonyl-3-oxospiro[1-benzouran-2,2'-cyclohept-4-ene]-1'-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.6714 | 67.14% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | - | 0.9035 | 90.35% |
| P-glycoprotein substrate | - | 0.7353 | 73.53% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.5785 | 57.85% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.8104 | 81.04% |
| CYP2C9 inhibition | - | 0.6245 | 62.45% |
| CYP2C19 inhibition | + | 0.5361 | 53.61% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | + | 0.6819 | 68.19% |
| CYP2C8 inhibition | + | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.8225 | 82.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4339 | 43.39% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.8223 | 82.23% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7035 | 70.35% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7921 | 79.21% |
| Acute Oral Toxicity (c) | II | 0.3702 | 37.02% |
| Estrogen receptor binding | + | 0.5697 | 56.97% |
| Androgen receptor binding | + | 0.6626 | 66.26% |
| Thyroid receptor binding | - | 0.6774 | 67.74% |
| Glucocorticoid receptor binding | + | 0.6953 | 69.53% |
| Aromatase binding | - | 0.6937 | 69.37% |
| PPAR gamma | + | 0.5570 | 55.70% |
| Honey bee toxicity | - | 0.8847 | 88.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.89% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.98% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.11% | 83.82% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.02% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132962217 |
| LOTUS | LTS0147419 |
| wikiData | Q105369939 |