Oxacyclododec-4-en-2-one, 12-methyl-, (4Z,12S)-
| Internal ID | f925987f-140a-4bae-b250-5874216d0d0f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one |
| SMILES (Canonical) | CC1CCCCCCC=CCC(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CCCCCC/C=C\CC(=O)O1 |
| InChI | InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h6,8,11H,2-5,7,9-10H2,1H3/b8-6-/t11-/m0/s1 |
| InChI Key | IIBFPGGSICFOHJ-JYKYSHPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 3Z-Dodecen-11S-olide |
| (4Z,12S)-12-methyl-1-oxacyclododec-4-en-2-one |
| Oxacyclododec-4-en-2-one, 12-methyl-, (4Z,12S)- |
| (s)-dodec-3z-en-11-olide |
| SCHEMBL30437378 |
| CHEBI:195915 |
| LMFA07040034 |
| 86578-99-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8984 | 89.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein inhibitior | - | 0.9719 | 97.19% |
| P-glycoprotein substrate | - | 0.9655 | 96.55% |
| CYP3A4 substrate | - | 0.5935 | 59.35% |
| 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 | - | 0.9614 | 96.14% |
| 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 | + | 0.7712 | 77.12% |
| Skin irritation | + | 0.7260 | 72.60% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5826 | 58.26% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | + | 0.6482 | 64.82% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5566 | 55.66% |
| Estrogen receptor binding | - | 0.7957 | 79.57% |
| Androgen receptor binding | - | 0.7944 | 79.44% |
| Thyroid receptor binding | - | 0.7375 | 73.75% |
| Glucocorticoid receptor binding | - | 0.7071 | 70.71% |
| Aromatase binding | - | 0.8000 | 80.00% |
| PPAR gamma | - | 0.7178 | 71.78% |
| Honey bee toxicity | - | 0.9460 | 94.60% |
| Biodegradation | + | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.71% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.49% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.72% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.62% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.05% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.65% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6440782 |
| LOTUS | LTS0207844 |
| wikiData | Q76386768 |