6-(4,10-Dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid
| Internal ID | 7ba5ac35-1645-46de-a97d-8da498930591 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 6-(4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid |
| SMILES (Canonical) | CC1C(OC2(CC1O)C(C(C(C(O2)C(C)C=CC=CC(=O)O)C)O)C)C |
| SMILES (Isomeric) | CC1C(OC2(CC1O)C(C(C(C(O2)C(C)C=CC=CC(=O)O)C)O)C)C |
| InChI | InChI=1S/C20H32O6/c1-11(8-6-7-9-17(22)23)19-13(3)18(24)14(4)20(26-19)10-16(21)12(2)15(5)25-20/h6-9,11-16,18-19,21,24H,10H2,1-5H3,(H,22,23) |
| InChI Key | GYTVZXLCIFKWMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-(4,10-Dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-410-dihydroxy-3589-tetramethyl-17-dioxaspiro55undecan-2-ylhepta-24-dienoic-acid.jpg "2D Structure of 6-(4,10-Dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8462 | 84.62% |
| Caco-2 | + | 0.4943 | 49.43% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7205 | 72.05% |
| P-glycoprotein inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein substrate | - | 0.6680 | 66.80% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.9510 | 95.10% |
| CYP2C19 inhibition | - | 0.9545 | 95.45% |
| CYP2D6 inhibition | - | 0.9603 | 96.03% |
| CYP1A2 inhibition | - | 0.9308 | 93.08% |
| CYP2C8 inhibition | - | 0.8602 | 86.02% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4672 | 46.72% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8822 | 88.22% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5401 | 54.01% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5586 | 55.86% |
| skin sensitisation | - | 0.8169 | 81.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7448 | 74.48% |
| Acute Oral Toxicity (c) | III | 0.4602 | 46.02% |
| Estrogen receptor binding | + | 0.5859 | 58.59% |
| Androgen receptor binding | - | 0.5684 | 56.84% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.6340 | 63.40% |
| Aromatase binding | + | 0.6199 | 61.99% |
| PPAR gamma | + | 0.5450 | 54.50% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7386 | 73.86% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.75% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.55% | 89.63% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.36% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.82% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.76% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.64% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.28% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.59% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.36% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816261 |
| LOTUS | LTS0157215 |
| wikiData | Q104167610 |