(1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | c8ab92e8-2041-4c32-a2f4-e28fcff08f98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCOC1(CCCC2(C1CC(CC2)C(C)(C)O)C)C)CCC3C(=C)CCC4C3(CCCC4(C)C(=O)O)C |
| SMILES (Isomeric) | C/C(=C\CO[C@@]1(CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C)C)/CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C |
| InChI | InChI=1S/C35H58O4/c1-24(11-13-27-25(2)12-14-28-33(27,6)18-10-19-34(28,7)30(36)37)16-22-39-35(8)20-9-17-32(5)21-15-26(23-29(32)35)31(3,4)38/h16,26-29,38H,2,9-15,17-23H2,1,3-8H3,(H,36,37)/b24-16+/t26-,27+,28-,29-,32-,33-,34+,35-/m1/s1 |
| InChI Key | UQJZUXVCXDZBFM-RWVLBVISSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O4 |
| Molecular Weight | 542.80 g/mol |
| Exact Mass | 542.43351033 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/06960e00-8579-11ee-bbbb-4b16f3196c41.jpg "2D Structure of (1S,4aR,5S,8aR)-5-[(E)-5-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-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 | 98.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.84% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.01% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.59% | 83.82% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.25% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.20% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.51% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.97% | 94.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.39% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
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.
| Cryptomeria japonica |
| PubChem | 162890033 |
| LOTUS | LTS0154429 |
| wikiData | Q105277291 |