[5-(Hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 2-methylbut-2-enoate
| Internal ID | 34f6a48c-6d55-406f-a089-bc79fa816f1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-(hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2(CCC3C1(CCC4C3(CCCC4(C)CO)C)C=C2)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2(CCC3C1(CCC4C3(CCCC4(C)CO)C)C=C2)C |
| InChI | InChI=1S/C25H38O3/c1-6-17(2)20(27)28-21-22(3)12-8-19-24(5)11-7-10-23(4,16-26)18(24)9-13-25(19,21)15-14-22/h6,14-15,18-19,21,26H,7-13,16H2,1-5H3 |
| InChI Key | APWSLFCLTJBRTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5-(Hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c363fb0-87bb-11ee-829d-41b36ae93b29.jpg "2D Structure of [5-(Hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6859 | 68.59% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7779 | 77.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein substrate | - | 0.8137 | 81.37% |
| CYP3A4 substrate | + | 0.6345 | 63.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | + | 0.5756 | 57.56% |
| CYP2C19 inhibition | - | 0.6363 | 63.63% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.6898 | 68.98% |
| CYP2C8 inhibition | - | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.6607 | 66.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.5729 | 57.29% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7339 | 73.39% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8204 | 82.04% |
| Acute Oral Toxicity (c) | III | 0.6896 | 68.96% |
| Estrogen receptor binding | + | 0.8917 | 89.17% |
| Androgen receptor binding | + | 0.6194 | 61.94% |
| Thyroid receptor binding | + | 0.6857 | 68.57% |
| Glucocorticoid receptor binding | + | 0.8182 | 81.82% |
| Aromatase binding | + | 0.7879 | 78.79% |
| PPAR gamma | + | 0.5994 | 59.94% |
| Honey bee toxicity | - | 0.7309 | 73.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 96.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.71% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.68% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.58% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.20% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162893769 |
| LOTUS | LTS0059379 |
| wikiData | Q104916597 |