(3R)-5-[(1R,3R,4aR,5R,8aS)-5-(acetyloxymethyl)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
| Internal ID | f2921510-4f2b-4dcb-b20b-0603d5314c9b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-5-[(1R,3R,4aR,5R,8aS)-5-(acetyloxymethyl)-3-hydroxy-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)COC(=O)C)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)COC(=O)C)C)O)CC(=O)O |
| InChI | InChI=1S/C22H36O5/c1-14(11-20(25)26)7-8-17-15(2)18(24)12-19-21(4,13-27-16(3)23)9-6-10-22(17,19)5/h14,17-19,24H,2,6-13H2,1,3-5H3,(H,25,26)/t14-,17+,18-,19+,21+,22-/m1/s1 |
| InChI Key | KIYMDNJCFGZGTR-WYNJWVBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1R,3R,4aR,5R,8aS)-5-(acetyloxymethyl)-3-hydroxy-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/2023/11/3e064950-840c-11ee-9d68-97263a64b809.jpg "2D Structure of (3R)-5-[(1R,3R,4aR,5R,8aS)-5-(acetyloxymethyl)-3-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.76% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.82% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.53% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.38% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.17% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.93% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.66% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.74% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.32% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.24% | 98.75% |
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.
| Artabotrys hexapetalus |
| Grindelia hirsutula |
| Magnolia compressa |
| PubChem | 162865808 |
| LOTUS | LTS0110827 |
| wikiData | Q105281703 |