5,8-Dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one
| Internal ID | a852e496-cedd-4336-b96a-5b8ce02a2cff |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one |
| SMILES (Canonical) | CC1CCC=C(C(C=CC(CCC(=O)OC1C)(C)O)O)CO |
| SMILES (Isomeric) | CC1CCC=C(C(C=CC(CCC(=O)OC1C)(C)O)O)CO |
| InChI | InChI=1S/C17H28O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-7,9,12-13,15,18-19,21H,4-5,8,10-11H2,1-3H3 |
| InChI Key | MLEVXUBGKNGNIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | + | 0.5966 | 59.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7242 | 72.42% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5671 | 56.71% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9127 | 91.27% |
| P-glycoprotein substrate | - | 0.7840 | 78.40% |
| CYP3A4 substrate | + | 0.5982 | 59.82% |
| CYP2C9 substrate | - | 0.8397 | 83.97% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6626 | 66.26% |
| CYP2C9 inhibition | - | 0.8456 | 84.56% |
| CYP2C19 inhibition | - | 0.8005 | 80.05% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.7258 | 72.58% |
| CYP2C8 inhibition | - | 0.8431 | 84.31% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6674 | 66.74% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.5842 | 58.42% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.6440 | 64.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5745 | 57.45% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5350 | 53.50% |
| skin sensitisation | - | 0.8524 | 85.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.6062 | 60.62% |
| Estrogen receptor binding | - | 0.5460 | 54.60% |
| Androgen receptor binding | - | 0.6954 | 69.54% |
| Thyroid receptor binding | - | 0.5570 | 55.70% |
| Glucocorticoid receptor binding | + | 0.7932 | 79.32% |
| Aromatase binding | - | 0.6842 | 68.42% |
| PPAR gamma | - | 0.7116 | 71.16% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8981 | 89.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.77% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.73% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.12% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.00% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162931807 |
| LOTUS | LTS0185520 |
| wikiData | Q105166572 |