(2,6-Dihydroxy-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-14-yl) decanoate
| Internal ID | 570e04a4-65f4-4b5e-8e00-d4dff4553e71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2,6-dihydroxy-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-14-yl) decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1C2C(CC3C1(O3)C)C(CC4(C2(C(=C)CO4)O)O)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)OC1C2C(CC3C1(O3)C)C(CC4(C2(C(=C)CO4)O)O)C |
| InChI | InChI=1S/C25H40O6/c1-5-6-7-8-9-10-11-12-20(26)30-22-21-18(13-19-23(22,4)31-19)16(2)14-24(27)25(21,28)17(3)15-29-24/h16,18-19,21-22,27-28H,3,5-15H2,1-2,4H3 |
| InChI Key | AZCCBOGMNKOZLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O6 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2,6-Dihydroxy-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-14-yl) decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e501be00-8607-11ee-9c21-11986d4b76ee.jpg "2D Structure of (2,6-Dihydroxy-8,13-dimethyl-3-methylidene-5,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecan-14-yl) decanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.5714 | 57.14% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6898 | 68.98% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4766 | 47.66% |
| P-glycoprotein inhibitior | - | 0.4919 | 49.19% |
| P-glycoprotein substrate | + | 0.5883 | 58.83% |
| CYP3A4 substrate | + | 0.6696 | 66.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | + | 0.5721 | 57.21% |
| CYP2C9 inhibition | - | 0.6014 | 60.14% |
| CYP2C19 inhibition | - | 0.7351 | 73.51% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7648 | 76.48% |
| CYP2C8 inhibition | + | 0.5394 | 53.94% |
| CYP inhibitory promiscuity | - | 0.8606 | 86.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | + | 0.5727 | 57.27% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5091 | 50.91% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.4189 | 41.89% |
| Estrogen receptor binding | + | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.6887 | 68.87% |
| Thyroid receptor binding | + | 0.5189 | 51.89% |
| Glucocorticoid receptor binding | + | 0.6634 | 66.34% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | - | 0.4843 | 48.43% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7963 | 79.63% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 98.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.20% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.89% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.02% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.88% | 89.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.17% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.30% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.80% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.56% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.52% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.14% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.60% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.62% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163030024 |
| LOTUS | LTS0183141 |
| wikiData | Q104921599 |