5,13-Dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
| Internal ID | 4b61f014-45da-4235-941a-ff4957496e35 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,13-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
| SMILES (Canonical) | CC1C(CCC=C(C(C=CC(C=CC(=O)O1)(C)O)OC)C)(C)O |
| SMILES (Isomeric) | CC1C(CCC=C(C(C=CC(C=CC(=O)O1)(C)O)OC)C)(C)O |
| InChI | InChI=1S/C18H28O5/c1-13-7-6-10-18(4,21)14(2)23-16(19)9-12-17(3,20)11-8-15(13)22-5/h7-9,11-12,14-15,20-21H,6,10H2,1-5H3 |
| InChI Key | KUOLTQWZPBYKJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.7465 | 74.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5729 | 57.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4875 | 48.75% |
| P-glycoprotein inhibitior | - | 0.7436 | 74.36% |
| P-glycoprotein substrate | - | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | - | 0.8693 | 86.93% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.7401 | 74.01% |
| CYP2C8 inhibition | - | 0.7083 | 70.83% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8571 | 85.71% |
| Carcinogenicity (trinary) | Non-required | 0.6052 | 60.52% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.5435 | 54.35% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6224 | 62.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4095 | 40.95% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6306 | 63.06% |
| skin sensitisation | - | 0.6972 | 69.72% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5437 | 54.37% |
| Acute Oral Toxicity (c) | III | 0.5415 | 54.15% |
| Estrogen receptor binding | + | 0.7337 | 73.37% |
| Androgen receptor binding | - | 0.6321 | 63.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6620 | 66.20% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6461 | 64.61% |
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 | 93.19% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.01% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.35% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.79% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.48% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.23% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.12% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163047824 |
| LOTUS | LTS0012203 |
| wikiData | Q105146265 |