(13-Hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
| Internal ID | b8188f42-f4f1-4e27-ad3b-e3944a175a4b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (13-hydroxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate |
| SMILES (Canonical) | CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)OC(=O)C)C)O |
| SMILES (Isomeric) | CC1CCC(C=CC(=O)OC(CCC(C=CC(=O)O1)OC(=O)C)C)O |
| InChI | InChI=1S/C18H26O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,15-16,20H,4-6,8H2,1-3H3 |
| InChI Key | SYANJCUSPRVNHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O7 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4886 | 48.86% |
| P-glycoprotein inhibitior | - | 0.5343 | 53.43% |
| P-glycoprotein substrate | - | 0.8850 | 88.50% |
| CYP3A4 substrate | + | 0.5697 | 56.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.8545 | 85.45% |
| CYP2C9 inhibition | - | 0.9394 | 93.94% |
| CYP2C19 inhibition | - | 0.9461 | 94.61% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | - | 0.9419 | 94.19% |
| CYP inhibitory promiscuity | - | 0.9915 | 99.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8386 | 83.86% |
| Carcinogenicity (trinary) | Non-required | 0.6721 | 67.21% |
| Eye corrosion | - | 0.9062 | 90.62% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.5775 | 57.75% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5804 | 58.04% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7026 | 70.26% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.7255 | 72.55% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | - | 0.8067 | 80.67% |
| Thyroid receptor binding | - | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.5802 | 58.02% |
| Aromatase binding | - | 0.5628 | 56.28% |
| PPAR gamma | - | 0.7110 | 71.10% |
| Honey bee toxicity | - | 0.8822 | 88.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.6657 | 66.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.77% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.49% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.06% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.99% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
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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| PubChem | 163044878 |
| LOTUS | LTS0091865 |
| wikiData | Q104197765 |