[1,7-Dihydroxy-3-(1-hydroxy-6-methylhepta-2,5-dien-2-yl)-6-methyl-2-bicyclo[4.3.1]decanyl]methyl acetate
| Internal ID | dbb03a8c-6b8b-4b97-b5e8-00debefbe9bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [1,7-dihydroxy-3-(1-hydroxy-6-methylhepta-2,5-dien-2-yl)-6-methyl-2-bicyclo[4.3.1]decanyl]methyl acetate |
| SMILES (Canonical) | CC(=CCC=C(CO)C1CCC2(CC(C1COC(=O)C)(CCC2O)O)C)C |
| SMILES (Isomeric) | CC(=CCC=C(CO)C1CCC2(CC(C1COC(=O)C)(CCC2O)O)C)C |
| InChI | InChI=1S/C22H36O5/c1-15(2)6-5-7-17(12-23)18-8-10-21(4)14-22(26,11-9-20(21)25)19(18)13-27-16(3)24/h6-7,18-20,23,25-26H,5,8-14H2,1-4H3 |
| InChI Key | LNKWGASOQMUALA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1,7-Dihydroxy-3-(1-hydroxy-6-methylhepta-2,5-dien-2-yl)-6-methyl-2-bicyclo[4.3.1]decanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6674d830-85eb-11ee-90c0-2f272e373e05.jpg "2D Structure of [1,7-Dihydroxy-3-(1-hydroxy-6-methylhepta-2,5-dien-2-yl)-6-methyl-2-bicyclo[4.3.1]decanyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.4918 | 49.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8249 | 82.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.8251 | 82.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6119 | 61.19% |
| BSEP inhibitior | + | 0.8735 | 87.35% |
| P-glycoprotein inhibitior | - | 0.8320 | 83.20% |
| P-glycoprotein substrate | - | 0.7958 | 79.58% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | - | 0.6170 | 61.70% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.7659 | 76.59% |
| CYP2C8 inhibition | - | 0.6187 | 61.87% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6392 | 63.92% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4564 | 45.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5649 | 56.49% |
| skin sensitisation | - | 0.7740 | 77.40% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4517 | 45.17% |
| Acute Oral Toxicity (c) | III | 0.5516 | 55.16% |
| Estrogen receptor binding | + | 0.8452 | 84.52% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.8108 | 81.08% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.26% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.66% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.10% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.86% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.60% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.06% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.03% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.00% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.74% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.35% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73798251 |
| LOTUS | LTS0199094 |
| wikiData | Q105154368 |