[(1R,4aS,8aS)-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
| Internal ID | de59648e-3bae-4eff-b0f3-663a6302ed4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4aS,8aS)-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2C(C1)OC(=O)C)(C)C)C)CCC(=CCO)C |
| SMILES (Isomeric) | CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1)OC(=O)C)(C)C)C)CC/C(=C\CO)/C |
| InChI | InChI=1S/C22H36O3/c1-15(10-13-23)8-9-18-16(2)14-19(25-17(3)24)20-21(4,5)11-7-12-22(18,20)6/h10,19-20,23H,7-9,11-14H2,1-6H3/b15-10-/t19-,20+,22-/m1/s1 |
| InChI Key | XEOIHOKVTGDPKG-JDGCOYITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,8aS)-4-[(Z)-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/2023/11/819a76a0-8663-11ee-a3d7-536a1592aa95.jpg "2D Structure of [(1R,4aS,8aS)-4-[(Z)-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 | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.7373 | 73.73% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8573 | 85.73% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8659 | 86.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein inhibitior | + | 0.6186 | 61.86% |
| P-glycoprotein substrate | - | 0.7862 | 78.62% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7802 | 78.02% |
| CYP2C9 inhibition | - | 0.6963 | 69.63% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.7645 | 76.45% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7416 | 74.16% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8876 | 88.76% |
| Skin irritation | - | 0.5822 | 58.22% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7098 | 70.98% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6502 | 65.02% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4880 | 48.80% |
| Acute Oral Toxicity (c) | III | 0.8466 | 84.66% |
| Estrogen receptor binding | + | 0.6727 | 67.27% |
| Androgen receptor binding | + | 0.5529 | 55.29% |
| Thyroid receptor binding | + | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.7115 | 71.15% |
| Aromatase binding | + | 0.6865 | 68.65% |
| PPAR gamma | + | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.8601 | 86.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 96.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.95% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.09% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.97% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.99% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.37% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.39% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.12% | 94.75% |
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 | 21601917 |
| LOTUS | LTS0156974 |
| wikiData | Q105326500 |