Cespitulactone A Monoacetate
| Internal ID | 3716e6d2-1d41-4d1c-8e8e-111b259e057b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | [(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O5/c1-13-6-7-16-8-9-18(20(24)21(16,4)5)26-19(23)12-14(2)11-17(10-13)25-15(3)22/h11,16-18H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,18+/m1/s1 |
| InChI Key | BNJSOSQFSVHRRK-PCXFWWQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEMBL207878 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.5081 | 50.81% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7465 | 74.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.8368 | 83.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4718 | 47.18% |
| P-glycoprotein inhibitior | - | 0.5153 | 51.53% |
| P-glycoprotein substrate | - | 0.7425 | 74.25% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.6177 | 61.77% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.7335 | 73.35% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.6406 | 64.06% |
| CYP2C8 inhibition | - | 0.7018 | 70.18% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.7875 | 78.75% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6742 | 67.42% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7063 | 70.63% |
| skin sensitisation | - | 0.5395 | 53.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6281 | 62.81% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4873 | 48.73% |
| Acute Oral Toxicity (c) | III | 0.6297 | 62.97% |
| Estrogen receptor binding | + | 0.6408 | 64.08% |
| Androgen receptor binding | - | 0.6629 | 66.29% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | + | 0.7457 | 74.57% |
| Aromatase binding | - | 0.5799 | 57.99% |
| PPAR gamma | + | 0.5208 | 52.08% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 96.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.45% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.04% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44410615 |
| LOTUS | LTS0225916 |
| wikiData | Q104938842 |