(3R)-5-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | 37aa15e8-f372-4861-ad96-2579ea835688 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-5-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1C(=C)C(CC2C1(CCCC2(C)CO)C)O)CC(=O)O |
| SMILES (Isomeric) | C[C@H](CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCC[C@@]2(C)CO)C)O)CC(=O)O |
| InChI | InChI=1S/C20H34O4/c1-13(10-18(23)24)6-7-15-14(2)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24)/t13-,15+,16-,17+,19+,20-/m1/s1 |
| InChI Key | WYQVWOXROIDTRG-URHAHMAQSA-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 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/49d24c20-870f-11ee-a24d-6fa1e7a0af29.jpg "2D Structure of (3R)-5-[(1R,3R,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.70% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.14% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.89% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.30% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.95% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.40% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.50% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.82% | 98.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.06% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.12% | 94.08% |
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.
| Grindelia hirsutula |
| PubChem | 162900699 |
| LOTUS | LTS0201175 |
| wikiData | Q105322492 |