[5-(3-Acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
| Internal ID | 997b4e5d-9c65-44d8-af78-a2f8fc8bbae9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-(3-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2C(C1OC(=O)C)O)(C)C)C)CCC(=CCOC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C2(CCCC(C2C(C1OC(=O)C)O)(C)C)C)CCC(=CCOC(=O)C)C |
| InChI | InChI=1S/C24H38O5/c1-15(11-14-28-17(3)25)9-10-19-16(2)21(29-18(4)26)20(27)22-23(5,6)12-8-13-24(19,22)7/h11,20-22,27H,8-10,12-14H2,1-7H3 |
| InChI Key | POJOUPPDRISOJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [5-(3-Acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d007b030-8003-11ee-bfa9-192ab42edd96.jpg "2D Structure of [5-(3-Acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.6298 | 62.98% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9032 | 90.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.8376 | 83.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | + | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.6976 | 69.76% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.8033 | 80.33% |
| CYP2C9 inhibition | - | 0.6725 | 67.25% |
| CYP2C19 inhibition | - | 0.8393 | 83.93% |
| CYP2D6 inhibition | - | 0.8788 | 87.88% |
| CYP1A2 inhibition | - | 0.7352 | 73.52% |
| CYP2C8 inhibition | + | 0.4745 | 47.45% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8653 | 86.53% |
| Skin irritation | + | 0.4893 | 48.93% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5824 | 58.24% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.6940 | 69.40% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | III | 0.7637 | 76.37% |
| Estrogen receptor binding | + | 0.5428 | 54.28% |
| Androgen receptor binding | + | 0.5664 | 56.64% |
| Thyroid receptor binding | + | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.7083 | 70.83% |
| Honey bee toxicity | - | 0.7226 | 72.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.69% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.89% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.75% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.59% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.56% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.64% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 | 73798219 |
| LOTUS | LTS0123166 |
| wikiData | Q105212442 |