(3S)-5-[[(1R,3aS,4R,5Z,9E,12aS)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 64ca38c9-a2b7-4858-997e-372fbc060fbd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3S)-5-[[(1R,3aS,4R,5Z,9E,12aS)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC1=CCCC(=CC(C2(CCC(C2CC1)C(C)(C)O)C)OC(=O)C)COC(=O)CC(C)(CC(=O)O)O |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H]([C@]2(CC[C@H]([C@@H]2CC1)C(C)(C)O)C)OC(=O)C)/COC(=O)C[C@](C)(CC(=O)O)O |
| InChI | InChI=1S/C28H44O8/c1-18-8-7-9-20(17-35-25(32)16-27(5,34)15-24(30)31)14-23(36-19(2)29)28(6)13-12-21(26(3,4)33)22(28)11-10-18/h8,14,21-23,33-34H,7,9-13,15-17H2,1-6H3,(H,30,31)/b18-8+,20-14-/t21-,22+,23-,27+,28+/m1/s1 |
| InChI Key | XCJIFDKCCHFANV-XHEJPGTASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O8 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[[(1R,3aS,4R,5Z,9E,12aS)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c5002290-8601-11ee-b722-0fd9be34f27d.jpg "2D Structure of (3S)-5-[[(1R,3aS,4R,5Z,9E,12aS)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.90% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.36% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 86.68% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.48% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.13% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 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.
| Chrozophora plicata |
| PubChem | 162892434 |
| LOTUS | LTS0210559 |
| wikiData | Q105325176 |