(1S,4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | d171d738-d3a8-47d1-969b-f19a3a4c5f74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)C(=O)O)C |
| InChI | InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20+/m1/s1 |
| InChI Key | DOYKMKZYLAAOGH-XYGIKKSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (1S,4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9c0f71a0-85c1-11ee-8b92-a35dbcafe79e.jpg "2D Structure of (1S,4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.23% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.39% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.99% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.39% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Brickellia lemmonii |
| Chrysothamnus viscidiflorus |
| PubChem | 14287145 |
| LOTUS | LTS0040894 |
| wikiData | Q104986323 |