(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
| Internal ID | aac5eb08-3466-4f39-a161-910413f2da30 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-8-11-14-17-15-12-9-6-5-7-10-13-16-18(19)20-17/h12,15,17H,2-11,13-14,16H2,1H3/b15-12-/t17-/m0/s1 |
| InChI Key | GNBBSCLQJJURKI-KSVUCXBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8668 | 86.68% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.8057 | 80.57% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein substrate | - | 0.8401 | 84.01% |
| CYP3A4 substrate | - | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.6500 | 65.00% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | + | 0.6211 | 62.11% |
| CYP2C8 inhibition | - | 0.8740 | 87.40% |
| CYP inhibitory promiscuity | - | 0.8601 | 86.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6172 | 61.72% |
| Eye corrosion | + | 0.6185 | 61.85% |
| Eye irritation | + | 0.8860 | 88.60% |
| Skin irritation | + | 0.6634 | 66.34% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7422 | 74.22% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | III | 0.6539 | 65.39% |
| Estrogen receptor binding | - | 0.7559 | 75.59% |
| Androgen receptor binding | - | 0.7992 | 79.92% |
| Thyroid receptor binding | - | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | - | 0.7045 | 70.45% |
| Aromatase binding | - | 0.8673 | 86.73% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.9632 | 96.32% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7434 | 74.34% |
| Fish aquatic toxicity | + | 0.9245 | 92.45% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.35% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.97% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.75% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.86% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.24% | 90.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.29% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.35% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.39% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.09% | 92.08% |
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 | 23655276 |
| LOTUS | LTS0059041 |
| wikiData | Q105012271 |