13-Epi-Scabrolide C
| Internal ID | de2b661e-3327-4fed-856c-3fbc40d77fef |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (1S,3R,7R,9S,13S)-7-methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-11(2)12-5-13(21)7-18-16(22)10-20(3,26-18)9-14-8-15(19(23)25-14)17(6-12)24-4/h8,12,14,17-18H,1,5-7,9-10H2,2-4H3/t12-,14+,17-,18+,20+/m1/s1 |
| InChI Key | ZLDOSIVXLFPCIZ-JGVCLGMGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL2337940 |
| (1S,3R,7R,9S,13S)-7-Methoxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6093 | 60.93% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6203 | 62.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.8753 | 87.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4622 | 46.22% |
| P-glycoprotein inhibitior | - | 0.5351 | 53.51% |
| P-glycoprotein substrate | - | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6433 | 64.33% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.6658 | 66.58% |
| CYP2C9 inhibition | - | 0.8800 | 88.00% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.6654 | 66.54% |
| CYP2C8 inhibition | - | 0.5868 | 58.68% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5008 | 50.08% |
| Eye corrosion | - | 0.9665 | 96.65% |
| Eye irritation | - | 0.8746 | 87.46% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5642 | 56.42% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8161 | 81.61% |
| Acute Oral Toxicity (c) | III | 0.4418 | 44.18% |
| Estrogen receptor binding | + | 0.6190 | 61.90% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | - | 0.5604 | 56.04% |
| Glucocorticoid receptor binding | + | 0.6720 | 67.20% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6731 | 67.31% |
| Honey bee toxicity | - | 0.6352 | 63.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 98.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.68% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.08% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.49% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.72% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.95% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.49% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11078957 |
| LOTUS | LTS0143867 |
| wikiData | Q105378856 |