(10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-6-en-12-yl) acetate
| Internal ID | 244a16c9-a1df-4250-a36f-cb86b3b8babd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (10,11-diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-6-en-12-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O9/c1-12(2)18-19-20(17-11-13(3)26(30)10-9-24(7,35-26)22(19)33-17)25(8,34-16(6)29)23(32-15(5)28)21(18)31-14(4)27/h11-12,17-23,30H,9-10H2,1-8H3 |
| InChI Key | NESWLONNROAKEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-6-en-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/63123e20-85ba-11ee-92cd-ef84a17a9c41.jpg "2D Structure of (10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-6-en-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.6508 | 65.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | - | 0.2331 | 23.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | + | 0.7666 | 76.66% |
| P-glycoprotein substrate | - | 0.6703 | 67.03% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6238 | 62.38% |
| CYP2C9 inhibition | - | 0.7523 | 75.23% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.7223 | 72.23% |
| CYP2C8 inhibition | - | 0.5606 | 56.06% |
| CYP inhibitory promiscuity | - | 0.9044 | 90.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4319 | 43.19% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | + | 0.5384 | 53.84% |
| Skin corrosion | - | 0.7960 | 79.60% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5153 | 51.53% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.4315 | 43.15% |
| Estrogen receptor binding | + | 0.7758 | 77.58% |
| Androgen receptor binding | + | 0.5807 | 58.07% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.6942 | 69.42% |
| Aromatase binding | + | 0.6898 | 68.98% |
| PPAR gamma | + | 0.7225 | 72.25% |
| Honey bee toxicity | - | 0.7628 | 76.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6305 | 63.05% |
| Fish aquatic toxicity | + | 0.9381 | 93.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.83% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.04% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.77% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.84% | 94.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 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 | 73087052 |
| LOTUS | LTS0160222 |
| wikiData | Q104667780 |