[2-Hydroxy-4-(5-hydroxy-3-methylpent-3-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
| Internal ID | e0f24c52-50af-4e45-81ee-c5b0dd9e30f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2-hydroxy-4-(5-hydroxy-3-methylpent-3-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-14(10-13-23)8-9-17-15(2)18(25)19(26-16(3)24)20-21(4,5)11-7-12-22(17,20)6/h10,18-20,23,25H,7-9,11-13H2,1-6H3 |
| InChI Key | BIBTUYYDRZOYNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [2-Hydroxy-4-(5-hydroxy-3-methylpent-3-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bbfd50e0-869c-11ee-b894-0398c15f5dee.jpg "2D Structure of [2-Hydroxy-4-(5-hydroxy-3-methylpent-3-enyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.6408 | 64.08% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8607 | 86.07% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | - | 0.2515 | 25.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6343 | 63.43% |
| BSEP inhibitior | + | 0.7528 | 75.28% |
| P-glycoprotein inhibitior | + | 0.5740 | 57.40% |
| P-glycoprotein substrate | - | 0.8170 | 81.70% |
| CYP3A4 substrate | + | 0.6540 | 65.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.7035 | 70.35% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.8771 | 87.71% |
| CYP1A2 inhibition | - | 0.7326 | 73.26% |
| CYP2C8 inhibition | - | 0.6099 | 60.99% |
| CYP inhibitory promiscuity | - | 0.6766 | 67.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6840 | 68.40% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.5656 | 56.56% |
| Skin corrosion | - | 0.9781 | 97.81% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4628 | 46.28% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7262 | 72.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7878 | 78.78% |
| Acute Oral Toxicity (c) | III | 0.7510 | 75.10% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.5341 | 53.41% |
| Thyroid receptor binding | - | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.7203 | 72.03% |
| Aromatase binding | + | 0.6569 | 65.69% |
| PPAR gamma | + | 0.5643 | 56.43% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.72% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.33% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.00% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.55% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.54% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.54% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.70% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.53% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73835944 |
| LOTUS | LTS0001670 |
| wikiData | Q104936360 |