22-Docosanolide
| Internal ID | eab56098-9a4a-4f37-98b7-698b7796a72b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | oxacyclotricosan-2-one |
| SMILES (Canonical) | C1CCCCCCCCCCC(=O)OCCCCCCCCCC1 |
| SMILES (Isomeric) | C1CCCCCCCCCCC(=O)OCCCCCCCCCC1 |
| InChI | InChI=1S/C22H42O2/c23-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-24-22/h1-21H2 |
| InChI Key | JVNNUYHKIWNNOR-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C22H42O2 |
| Molecular Weight | 338.60 g/mol |
| Exact Mass | 338.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.60 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Oxacyclotricosan-2-one |
| 58296-51-8 |
| 1-Oxacyclotricosan-2-one |
| SCHEMBL6830136 |
| DTXSID70627728 |
| CHEBI:180030 |
| LMFA07040059 |
| FA(22:1) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.5616 | 56.16% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6628 | 66.28% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9707 | 97.07% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9089 | 90.89% |
| P-glycoprotein substrate | - | 0.9932 | 99.32% |
| CYP3A4 substrate | - | 0.7088 | 70.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.9849 | 98.49% |
| CYP2C9 inhibition | - | 0.8693 | 86.93% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6738 | 67.38% |
| Eye corrosion | + | 0.9854 | 98.54% |
| Eye irritation | + | 0.9811 | 98.11% |
| Skin irritation | - | 0.5475 | 54.75% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3668 | 36.68% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9400 | 94.00% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9542 | 95.42% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5217 | 52.17% |
| Acute Oral Toxicity (c) | III | 0.8003 | 80.03% |
| Estrogen receptor binding | - | 0.8570 | 85.70% |
| Androgen receptor binding | - | 0.9127 | 91.27% |
| Thyroid receptor binding | - | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | - | 0.8176 | 81.76% |
| Aromatase binding | - | 0.5852 | 58.52% |
| PPAR gamma | - | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.9241 | 92.41% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6465 | 64.65% |
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 | 90.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.18% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.80% | 96.77% |
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