Sorbicillfuran A
| Internal ID | 31f57b33-82f8-438d-80c1-2d9eadfc2be4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (1R,2R,4S,6R,7R,9S,10Z)-4,9-dihydroxy-10-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4-(hydroxymethyl)-7,9-dimethyl-3-oxatricyclo[5.2.2.02,6]undecane-8,11-dione |
| SMILES (Canonical) | CC=CC=CC(=C1C2C3C(CC(O3)(CO)O)C(C1=O)(C(=O)C2(C)O)C)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=C/1\[C@@H]2[C@H]3[C@H](C[C@](O3)(CO)O)[C@](C1=O)(C(=O)[C@@]2(C)O)C)/O |
| InChI | InChI=1S/C19H24O7/c1-4-5-6-7-11(21)12-13-14-10(8-19(25,9-20)26-14)17(2,15(12)22)16(23)18(13,3)24/h4-7,10,13-14,20-21,24-25H,8-9H2,1-3H3/b5-4+,7-6+,12-11-/t10-,13+,14+,17+,18-,19-/m0/s1 |
| InChI Key | RIMUSZPRVFQNFH-CQRUYIBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.7637 | 76.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7220 | 72.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8080 | 80.80% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.7059 | 70.59% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | - | 0.8840 | 88.40% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8347 | 83.47% |
| CYP2C8 inhibition | - | 0.7274 | 72.74% |
| CYP inhibitory promiscuity | - | 0.9119 | 91.19% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.5858 | 58.58% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5368 | 53.68% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8193 | 81.93% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5850 | 58.50% |
| Acute Oral Toxicity (c) | III | 0.5246 | 52.46% |
| Estrogen receptor binding | + | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.5886 | 58.86% |
| Thyroid receptor binding | - | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.7871 | 78.71% |
| Aromatase binding | + | 0.6378 | 63.78% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.8596 | 85.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8961 | 89.61% |
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 | 95.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.98% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.94% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.45% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.17% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.03% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.11% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682293 |
| LOTUS | LTS0154918 |
| wikiData | Q105236985 |