3-[[(4aR,5S,6S,7R,8aR)-5-[(3S)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 8231c4c1-6bb9-4f96-8eee-dec6018c5242 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | 3-[[(4aR,5S,6S,7R,8aR)-5-[(3S)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1C(CC2(C(C1(C)CCC(CCOC(=O)C)COC(=O)C)CCC=C2COC(=O)CC(=O)O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@]1(C)CC[C@@H](CCOC(=O)C)COC(=O)C)CCC=C2COC(=O)CC(=O)O)C)O |
| InChI | InChI=1S/C27H42O9/c1-17-22(30)14-27(5)21(16-36-25(33)13-24(31)32)7-6-8-23(27)26(17,4)11-9-20(15-35-19(3)29)10-12-34-18(2)28/h7,17,20,22-23,30H,6,8-16H2,1-5H3,(H,31,32)/t17-,20+,22-,23-,26-,27+/m1/s1 |
| InChI Key | MMBVEWKIJKMBGB-XILKNQBRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O9 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 3-[[(4aR,5S,6S,7R,8aR)-5-[(3S)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/768783c0-86bb-11ee-855d-77b29add6596.jpg "2D Structure of 3-[[(4aR,5S,6S,7R,8aR)-5-[(3S)-5-acetyloxy-3-(acetyloxymethyl)pentyl]-7-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid")
| 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 | 98.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.00% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.13% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.00% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.19% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.83% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.73% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.59% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.40% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.19% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.01% | 97.25% |
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.
| Baccharis genistelloides subsp. crispa |
| PubChem | 163105056 |
| LOTUS | LTS0105741 |
| wikiData | Q105167521 |