(3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | a259f32f-56c4-42f2-bc2f-065fbd0dfd0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCC1C2(CCCC(C2CCC1(C)O)(C)COC(=O)C=C(C)C)C)CC(=O)O |
| SMILES (Isomeric) | C[C@H](CC[C@H]1[C@@]2(CCC[C@]([C@H]2CC[C@]1(C)O)(C)COC(=O)C=C(C)C)C)CC(=O)O |
| InChI | InChI=1S/C25H42O5/c1-17(2)14-22(28)30-16-23(4)11-7-12-24(5)19(23)10-13-25(6,29)20(24)9-8-18(3)15-21(26)27/h14,18-20,29H,7-13,15-16H2,1-6H3,(H,26,27)/t18-,19-,20+,23-,24-,25+/m1/s1 |
| InChI Key | ZQCLFYPJCVYMSK-FMXHBDNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42O5 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/29b12d70-85a3-11ee-8d26-97f5ba007524.jpg "2D Structure of (3R)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-(3-methylbut-2-enoyloxymethyl)-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.97% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.91% | 91.19% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.51% | 98.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.20% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.15% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.67% | 89.05% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.23% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.08% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.85% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.64% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.16% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.89% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.35% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.10% | 96.61% |
| CHEMBL268 | P43235 | Cathepsin K | 80.82% | 96.85% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
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.
| Olearia teretifolia |
| PubChem | 163017775 |
| LOTUS | LTS0137997 |
| wikiData | Q105381395 |