Spirostaphylotrichin M diacetat (4R*,5S)
| Internal ID | 29a9b81e-e7a1-41fe-94e9-4cfc3c9b18f0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(3'R,5S,6S)-2-acetyloxy-1'-methoxy-2'-methylidene-5'-oxo-5-[(E)-prop-1-enyl]spiro[7-oxabicyclo[2.2.1]hept-2-ene-6,4'-pyrrolidine]-3'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21NO7/c1-6-7-12-13-8-14(24-10(3)20)16(26-13)18(12)15(25-11(4)21)9(2)19(23-5)17(18)22/h6-8,12-13,15-16H,2H2,1,3-5H3/b7-6+/t12-,13?,15+,16?,18+/m1/s1 |
| InChI Key | SFPQBIKASSTKBL-XFUOYAIQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H21NO7 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.13180201 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| [(3'R,5S,6S)-2-acetyloxy-1'-methoxy-2'-methylidene-5'-oxo-5-[(E)-prop-1-enyl]spiro[7-oxabicyclo[2.2.1]hept-2-ene-6,4'-pyrrolidine]-3'-yl] acetate |
| ((3'R,5S,6S)-2-acetyloxy-1'-methoxy-2'-methylidene-5'-oxo-5-((E)-prop-1-enyl)spiro(7-oxabicyclo(2.2.1)hept-2-ene-6,4'-pyrrolidine)-3'-yl) acetate |
| RefChem:184937 |
| CHEBI:212300 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5956 | 59.56% |
| P-glycoprotein inhibitior | + | 0.6060 | 60.60% |
| P-glycoprotein substrate | - | 0.6156 | 61.56% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | - | 0.6747 | 67.47% |
| CYP2C9 inhibition | - | 0.7730 | 77.30% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.7288 | 72.88% |
| CYP2C8 inhibition | - | 0.7758 | 77.58% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4222 | 42.22% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4736 | 47.36% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7126 | 71.26% |
| Nephrotoxicity | + | 0.8411 | 84.11% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.6633 | 66.33% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.5925 | 59.25% |
| Glucocorticoid receptor binding | + | 0.6248 | 62.48% |
| Aromatase binding | - | 0.6182 | 61.82% |
| PPAR gamma | + | 0.5924 | 59.24% |
| Honey bee toxicity | - | 0.5091 | 50.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.31% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588370 |
| LOTUS | LTS0013231 |
| wikiData | Q105251922 |