S-cucujolide III
| Internal ID | 7161584b-c219-45ab-bc1c-92e9ac73f89c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (6Z,14S)-14-methyl-1-oxacyclotetradec-6-en-2-one |
| SMILES (Canonical) | CC1CCCCCCC=CCCCC(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CCCCCC/C=C\CCCC(=O)O1 |
| InChI | InChI=1S/C14H24O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h4,6,13H,2-3,5,7-12H2,1H3/b6-4-/t13-/m0/s1 |
| InChI Key | UNYFVMZKRMXDRF-AGLBCWCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H24O2 |
| Molecular Weight | 224.34 g/mol |
| Exact Mass | 224.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 5Z-Tetradecen-13S-olide |
| (5Z,13S)-5-Tetradecen-13-olide |
| CHEBI:177102 |
| LMFA07040046 |
| (6Z,14S)-14-methyl-1-oxacyclotetradec-6-en-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8838 | 88.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.5852 | 58.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9195 | 91.95% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.7578 | 75.78% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | + | 0.5875 | 58.75% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.9558 | 95.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | + | 0.7525 | 75.25% |
| Eye irritation | + | 0.8893 | 88.93% |
| Skin irritation | + | 0.7260 | 72.60% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4652 | 46.52% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7105 | 71.05% |
| skin sensitisation | + | 0.6482 | 64.82% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.5566 | 55.66% |
| Estrogen receptor binding | - | 0.8031 | 80.31% |
| Androgen receptor binding | - | 0.8501 | 85.01% |
| Thyroid receptor binding | - | 0.7263 | 72.63% |
| Glucocorticoid receptor binding | - | 0.6621 | 66.21% |
| Aromatase binding | - | 0.8459 | 84.59% |
| PPAR gamma | - | 0.5123 | 51.23% |
| Honey bee toxicity | - | 0.9533 | 95.33% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8682 | 86.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.11% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.46% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.11% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.46% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10867948 |
| LOTUS | LTS0082208 |
| wikiData | Q76416075 |