(10,11-Diacetyloxy-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate
| Internal ID | c355bbbd-b328-4973-9ed5-5a6bacf2acce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (10,11-diacetyloxy-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-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/h12,17-23,30H,3,9-11H2,1-2,4-8H3 |
| InChI Key | SVFJJCFPWKHIMF-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 | 2.10 |
| 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-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cb5411c0-86e2-11ee-b32a-47a9fddb006e.jpg "2D Structure of (10,11-Diacetyloxy-5-hydroxy-2,10-dimethyl-6-methylidene-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.6625 | 66.25% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7856 | 78.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | - | 0.3893 | 38.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.6253 | 62.53% |
| P-glycoprotein inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.5297 | 52.97% |
| CYP2C9 inhibition | - | 0.6986 | 69.86% |
| CYP2C19 inhibition | - | 0.7513 | 75.13% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | + | 0.4621 | 46.21% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5236 | 52.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8893 | 88.93% |
| Skin irritation | + | 0.5795 | 57.95% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5238 | 52.38% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5720 | 57.20% |
| Acute Oral Toxicity (c) | I | 0.3334 | 33.34% |
| Estrogen receptor binding | + | 0.7614 | 76.14% |
| Androgen receptor binding | + | 0.6155 | 61.55% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.6858 | 68.58% |
| Aromatase binding | + | 0.7187 | 71.87% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.6817 | 68.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 96.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.18% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.20% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.16% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.85% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.68% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.87% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.28% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.95% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.00% | 96.77% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.79% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 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 | 73836827 |
| LOTUS | LTS0172821 |
| wikiData | Q104667478 |