methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
| Internal ID | a0cf893e-034d-4541-bbb8-2dd615f77770 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(C2C1(C(=CCC2)C)C)(C)CCC(C)CC(=O)OC)C)OC(=O)C |
| SMILES (Isomeric) | CC[C@@H](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/C28H46O6/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/h12,17-18,20,22,24-25H,10-11,13-16H2,1-9H3/t17-,18+,20+,22+,24+,25-,27-,28-/m0/s1 |
| InChI Key | YXXHITQMQSGYNQ-YDZCOFMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O6 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/284efac0-835c-11ee-87a8-8f652386af10.jpg "2D Structure of methyl (3S)-5-[(1R,2S,3R,4R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-4-[(2R)-2-methylbutanoyl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.43% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.12% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.43% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.48% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.09% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.90% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.79% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.92% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.02% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.50% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.19% | 94.80% |
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 | 162939647 |
| LOTUS | LTS0110612 |
| wikiData | Q105368263 |