[16-(2-Hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
| Internal ID | f1c51438-568f-4332-9379-ffe2a9d1672d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CC3C4(O3)C(CCC4(CCC(=C)CCC1O2)C)C(C)(C)O |
| SMILES (Isomeric) | CC(=O)OCC12CC3C4(O3)C(CCC4(CCC(=C)CCC1O2)C)C(C)(C)O |
| InChI | InChI=1S/C22H34O5/c1-14-6-7-17-21(26-17,13-25-15(2)23)12-18-22(27-18)16(19(3,4)24)9-11-20(22,5)10-8-14/h16-18,24H,1,6-13H2,2-5H3 |
| InChI Key | WJHBGSKUBYCXPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [16-(2-Hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e260fd30-865d-11ee-b4d2-3d7be165010c.jpg "2D Structure of [16-(2-Hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | + | 0.5678 | 56.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7159 | 71.59% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.8968 | 89.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | - | 0.5347 | 53.47% |
| P-glycoprotein inhibitior | - | 0.6873 | 68.73% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8065 | 80.65% |
| CYP2C9 inhibition | + | 0.5321 | 53.21% |
| CYP2C19 inhibition | - | 0.6839 | 68.39% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.5513 | 55.13% |
| CYP2C8 inhibition | + | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | - | 0.8496 | 84.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.8717 | 87.17% |
| Skin irritation | - | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4949 | 49.49% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5147 | 51.47% |
| skin sensitisation | - | 0.7018 | 70.18% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | III | 0.5636 | 56.36% |
| Estrogen receptor binding | + | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7123 | 71.23% |
| Aromatase binding | + | 0.7222 | 72.22% |
| PPAR gamma | - | 0.5084 | 50.84% |
| Honey bee toxicity | - | 0.7922 | 79.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.42% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.27% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.21% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.27% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.18% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.15% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13945596 |
| LOTUS | LTS0147980 |
| wikiData | Q105306776 |