(1R,2R,4aR,6S,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
| Internal ID | 56f24f16-08d8-43dc-9ce9-b19a7b1cc9a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2R,4aR,6S,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol |
| SMILES (Canonical) | CC(=CCO)CCC1C2(CCC(C(C2CCC1(C)O)(C)C)O)C |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@@H]1[C@]2(CC[C@@H](C([C@@H]2CC[C@@]1(C)O)(C)C)O)C |
| InChI | InChI=1S/C20H36O3/c1-14(10-13-21)6-7-16-19(4)11-9-17(22)18(2,3)15(19)8-12-20(16,5)23/h10,15-17,21-23H,6-9,11-13H2,1-5H3/b14-10+/t15-,16+,17-,19-,20+/m0/s1 |
| InChI Key | WVESMYBOMXQMDN-PDBNCOEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aR,6S,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/45d783d0-84e3-11ee-8348-fb08af3fed9c.jpg "2D Structure of (1R,2R,4aR,6S,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6951 | 69.51% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6764 | 67.64% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5676 | 56.76% |
| BSEP inhibitior | + | 0.6318 | 63.18% |
| P-glycoprotein inhibitior | - | 0.8032 | 80.32% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.5820 | 58.20% |
| CYP2C9 inhibition | - | 0.8718 | 87.18% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.8987 | 89.87% |
| CYP2C8 inhibition | - | 0.8238 | 82.38% |
| CYP inhibitory promiscuity | - | 0.7120 | 71.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.6646 | 66.46% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3940 | 39.40% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.8476 | 84.76% |
| skin sensitisation | - | 0.6158 | 61.58% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | - | 0.5729 | 57.29% |
| Thyroid receptor binding | + | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6583 | 65.83% |
| Honey bee toxicity | - | 0.8719 | 87.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 93.34% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.85% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.29% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.02% | 95.93% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.92% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.50% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.51% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972472 |
| LOTUS | LTS0096647 |
| wikiData | Q105313491 |