(9Z,12R)-12-methyl-1-oxacyclododec-9-en-2-one
| Internal ID | 28003da2-dadc-46c1-ad30-60b392d3891b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9Z,12R)-12-methyl-1-oxacyclododec-9-en-2-one |
| SMILES (Canonical) | CC1CC=CCCCCCCC(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1C/C=C\CCCCCCC(=O)O1 |
| InChI | InChI=1S/C12H20O2/c1-11-9-7-5-3-2-4-6-8-10-12(13)14-11/h5,7,11H,2-4,6,8-10H2,1H3/b7-5-/t11-/m1/s1 |
| InChI Key | IYNKPPZNZQQWKC-JPVGGKMYSA-N |
| Popularity | 4 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 | 3.60 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (9Z,12R)-12-methyl-1-oxacyclododec-9-en-2-one |
| Oxacyclododec-9-en-2-one, 12-methyl-, (R-(E))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.9144 | 91.44% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8798 | 87.98% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.9648 | 96.48% |
| CYP3A4 substrate | - | 0.5859 | 58.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.7821 | 78.21% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.5414 | 54.14% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.9443 | 94.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5452 | 54.52% |
| Eye corrosion | + | 0.8138 | 81.38% |
| Eye irritation | + | 0.9136 | 91.36% |
| Skin irritation | + | 0.5490 | 54.90% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4731 | 47.31% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | + | 0.6515 | 65.15% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7963 | 79.63% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | - | 0.8412 | 84.12% |
| Androgen receptor binding | - | 0.8731 | 87.31% |
| Thyroid receptor binding | - | 0.7846 | 78.46% |
| Glucocorticoid receptor binding | - | 0.7247 | 72.47% |
| Aromatase binding | - | 0.7125 | 71.25% |
| PPAR gamma | - | 0.7455 | 74.55% |
| Honey bee toxicity | - | 0.9105 | 91.05% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7446 | 74.46% |
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 | 92.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.11% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.49% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.39% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.15% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6453854 |
| LOTUS | LTS0041184 |
| wikiData | Q105122843 |