Cyclocalopin F
| Internal ID | 03d41516-a29c-4a5b-89e2-b0aae17e1e7b |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6,8-9,11-12,17H,2,4-5H2,1,3H3/t6-,8+,9+,11+,12+,14-,15+/m1/s1 |
| InChI Key | UGWYLYUJRHPKJY-BLRPRONUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL29934293 |
| CHEBI:172524 |
| (1S,2R,3S,7S,9R,11S,14R)-14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.5322 | 53.22% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7720 | 77.20% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.8785 | 87.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | - | 0.9014 | 90.14% |
| P-glycoprotein inhibitior | - | 0.8603 | 86.03% |
| P-glycoprotein substrate | - | 0.7073 | 70.73% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.6938 | 69.38% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.8941 | 89.41% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.8630 | 86.30% |
| CYP inhibitory promiscuity | - | 0.9458 | 94.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6164 | 61.64% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.7667 | 76.67% |
| Skin irritation | - | 0.5909 | 59.09% |
| Skin corrosion | - | 0.8938 | 89.38% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7698 | 76.98% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6658 | 66.58% |
| Acute Oral Toxicity (c) | I | 0.3506 | 35.06% |
| Estrogen receptor binding | + | 0.8933 | 89.33% |
| Androgen receptor binding | + | 0.7556 | 75.56% |
| Thyroid receptor binding | + | 0.5419 | 54.19% |
| Glucocorticoid receptor binding | + | 0.6331 | 63.31% |
| Aromatase binding | - | 0.5161 | 51.61% |
| PPAR gamma | - | 0.5494 | 54.94% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.84% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.70% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.98% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.07% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
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 | 10870109 |
| LOTUS | LTS0116613 |
| wikiData | Q104665498 |