(1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 6a1bd4a6-90e6-40b3-9919-7d30bb376556 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C(=O)O)C)CCOC(=O)C |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1[C@@]2(CCC[C@]([C@H]2CC[C@]1(C)O)(C)C(=O)O)C)CCOC(=O)C |
| InChI | InChI=1S/C22H38O5/c1-15(10-14-27-16(2)23)7-8-18-20(3)11-6-12-21(4,19(24)25)17(20)9-13-22(18,5)26/h15,17-18,26H,6-14H2,1-5H3,(H,24,25)/t15-,17-,18-,20+,21-,22-/m0/s1 |
| InChI Key | FMKVBEYZAOIOFC-DOWBZYPLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H38O5 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/48468e10-85e3-11ee-98f0-f5c5b626a3c8.jpg "2D Structure of (1S,4aR,5S,6S,8aS)-5-[(3S)-5-acetyloxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.12% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.07% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.51% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.49% | 94.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.28% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.91% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.13% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.91% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.87% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.98% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.30% | 89.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.12% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.45% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.17% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.06% | 89.50% |
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 | 163022726 |
| LOTUS | LTS0166210 |
| wikiData | Q104997898 |