(2S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
| Internal ID | 75768dab-1211-4139-978c-3574166b0f86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CCC(=CCO)C)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CC[C@@H](C2(C)C)O)C |
| InChI | InChI=1S/C20H34O2/c1-14(11-13-21)6-8-16-15(2)7-9-17-19(3,4)18(22)10-12-20(16,17)5/h7,11,16-18,21-22H,6,8-10,12-13H2,1-5H3/b14-11+/t16-,17-,18-,20+/m0/s1 |
| InChI Key | JENBNCLOBBORJP-PJYRPRSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7c870110-8402-11ee-a09d-5594e1f9456a.jpg "2D Structure of (2S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7719 | 77.19% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5844 | 58.44% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | + | 0.5925 | 59.25% |
| P-glycoprotein inhibitior | - | 0.7892 | 78.92% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7176 | 71.76% |
| CYP2C9 inhibition | - | 0.8824 | 88.24% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | - | 0.7607 | 76.07% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.6712 | 67.12% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7422 | 74.22% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7173 | 71.73% |
| skin sensitisation | - | 0.5535 | 55.35% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8173 | 81.73% |
| Acute Oral Toxicity (c) | III | 0.8242 | 82.42% |
| Estrogen receptor binding | + | 0.6456 | 64.56% |
| Androgen receptor binding | - | 0.5458 | 54.58% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.6872 | 68.72% |
| Aromatase binding | - | 0.5235 | 52.35% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.8831 | 88.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.55% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.88% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.39% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.92% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.34% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 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 | 100914078 |
| LOTUS | LTS0257695 |
| wikiData | Q105126220 |