5-(6,7-Dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl)pentyl acetate
| Internal ID | 3935fc2e-463b-49fa-ad65-5b1247d84637 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 5-(6,7-dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl)pentyl acetate |
| SMILES (Canonical) | CC1C(C(C2CCC(O2)C(OC1=O)CCCCCOC(=O)C)O)O |
| SMILES (Isomeric) | CC1C(C(C2CCC(O2)C(OC1=O)CCCCCOC(=O)C)O)O |
| InChI | InChI=1S/C17H28O7/c1-10-15(19)16(20)14-8-7-13(23-14)12(24-17(10)21)6-4-3-5-9-22-11(2)18/h10,12-16,19-20H,3-9H2,1-2H3 |
| InChI Key | AXMYBKVKZPWGTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O7 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-(6,7-Dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl)pentyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-67-dihydroxy-5-methyl-4-oxo-311-dioxabicyclo621undecan-2-ylpentyl-acetate.jpg "2D Structure of 5-(6,7-Dihydroxy-5-methyl-4-oxo-3,11-dioxabicyclo[6.2.1]undecan-2-yl)pentyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7943 | 79.43% |
| Caco-2 | - | 0.6558 | 65.58% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8598 | 85.98% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7719 | 77.19% |
| P-glycoprotein inhibitior | - | 0.7809 | 78.09% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8532 | 85.32% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.8184 | 81.84% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6938 | 69.38% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.7868 | 78.68% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6628 | 66.28% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.9310 | 93.10% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7006 | 70.06% |
| Acute Oral Toxicity (c) | III | 0.4427 | 44.27% |
| Estrogen receptor binding | + | 0.6857 | 68.57% |
| Androgen receptor binding | - | 0.5203 | 52.03% |
| Thyroid receptor binding | - | 0.4878 | 48.78% |
| Glucocorticoid receptor binding | + | 0.6209 | 62.09% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | - | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.8877 | 88.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.78% | 90.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.68% | 92.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.21% | 89.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.91% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.20% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.45% | 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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| There are no matching plants. |
| PubChem | 76005592 |
| LOTUS | LTS0030846 |
| wikiData | Q103816522 |