methyl (3R)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
| Internal ID | 0fad4e84-e8e8-4edf-a54b-7bfb375b0404 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (3R)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(C2C1(C(=CCC2)C)C)(C)CCC(C)CC(=O)OC)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@]([C@@H]2[C@@]1(C(=CCC2)C)C)(C)CC[C@@H](C)CC(=O)OC)C)OC(=O)C |
| InChI | InChI=1S/C28H44O6/c1-10-18(3)26(31)34-25-24(33-21(6)29)20(5)27(7,15-14-17(2)16-23(30)32-9)22-13-11-12-19(4)28(22,25)8/h10,12,17,20,22,24-25H,11,13-16H2,1-9H3/b18-10-/t17-,20-,22-,24-,25+,27+,28+/m1/s1 |
| InChI Key | OVYJNAOQXYCQCY-KYCCJQBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/192f72b0-8421-11ee-9d8d-414eaa2535ce.jpg "2D Structure of methyl (3R)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate")
| 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 | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.43% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.13% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.99% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.43% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.24% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.92% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.74% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.02% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.21% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.94% | 96.95% |
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.
| Chromolaena connivens |
| PubChem | 163036828 |
| LOTUS | LTS0122090 |
| wikiData | Q105201648 |