[(1R,3R,4S,4aR,8aR)-4-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (4S,5S)-4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate
| Internal ID | 92a52ca3-401e-4b09-aa7f-891874c641d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3R,4S,4aR,8aR)-4-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (4S,5S)-4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC(=CC(=O)OC)C)CCC=C2C)C)OC(=O)C3(C(CN=N3)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2C)C)OC(=O)[C@@]3([C@H](CN=N3)C)C |
| InChI | InChI=1S/C27H42N2O4/c1-17(14-23(30)32-8)12-13-25(5)19(3)15-22(26(6)18(2)10-9-11-21(25)26)33-24(31)27(7)20(4)16-28-29-27/h10,14,19-22H,9,11-13,15-16H2,1-8H3/b17-14+/t19-,20+,21-,22-,25+,26+,27+/m1/s1 |
| InChI Key | KCVCQNTUDNRSLY-KADXPROUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42N2O4 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.31445783 g/mol |
| Topological Polar Surface Area (TPSA) | 77.30 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4S,4aR,8aR)-4-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (4S,5S)-4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e94758e0-85c1-11ee-ad6b-6538990a5909.jpg "2D Structure of [(1R,3R,4S,4aR,8aR)-4-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (4S,5S)-4,5-dimethyl-3,4-dihydropyrazole-5-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.02% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.20% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.21% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.12% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.08% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.60% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.26% | 98.99% |
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.
| Solidago altissima |
| PubChem | 162846721 |
| LOTUS | LTS0038225 |
| wikiData | Q105138967 |