(3R,4S,5S)-3-[(1S,2S,4aR,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
| Internal ID | d3a53568-9599-43cc-a2ac-0c915eac23a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,4S,5S)-3-[(1S,2S,4aR,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20-,21+,26-,27+,28+,29+,31+,33+,34+/m1/s1 |
| InChI Key | SDUCDGMAWSHYSB-RUGSWJQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H49NO5 |
| Molecular Weight | 551.80 g/mol |
| Exact Mass | 551.36107366 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (3R,4S,5S)-3-[(1S,2S,4aR,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c627c5a0-848c-11ee-9ef1-f9e2b5e73116.jpg "2D Structure of (3R,4S,5S)-3-[(1S,2S,4aR,6S,8aR)-3,4a,6-trimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.45% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.57% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.10% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.60% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.26% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.72% | 97.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.84% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.77% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.28% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.60% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.95% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.66% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.51% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 162958465 |
| LOTUS | LTS0125047 |
| wikiData | Q105250841 |