5-[4a,5-Bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | e79f9b9f-05e6-4f65-8266-b0632e914d03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCC=C2CO)CO |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCC=C2CO)CO |
| InChI | InChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24) |
| InChI Key | RPHNSADJHUEKRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.50 |
| ACon0_000500 |
| ACon1_001517 |
| CHEBI:181026 |
| NCGC00180423-01 |
| BRD-A52413120-001-01-2 |
| 5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
| NCGC00180423-02!5-[4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid |
![2D Structure of 5-[4a,5-Bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a5f7fa00-85c4-11ee-81c6-8bae81fe1424.jpg "2D Structure of 5-[4a,5-Bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.83% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.86% | 82.69% |
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.
| Olearia teretifolia |
| PubChem | 14779653 |
| LOTUS | LTS0262183 |
| wikiData | Q105242685 |