[(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 0c066730-087c-45bc-aca6-b5dd401d22b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(C2CCC(=C)C=C)(C)O)C)COC(=O)C=CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCC(=C)C=C)(C)O)C)COC(=O)C=CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/t24-,25+,27+,28-,29+/m0/s1 |
| InChI Key | LXORINFASUBZBQ-CMJMQGTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O4 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9f4bf2b0-85b9-11ee-9bfa-994c0e2749b4.jpg "2D Structure of [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.02% | 97.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.07% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.90% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.57% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.18% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.10% | 92.94% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.87% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.78% | 94.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.03% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.90% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.88% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.22% | 98.35% |
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.
| Metasequoia glyptostroboides |
| PubChem | 132586939 |
| LOTUS | LTS0149578 |
| wikiData | Q105158981 |