5-[[(3aS,4S,5Z,9E,12aS)-4-acetyloxy-1-(2-acetyloxypropan-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 | 2dd03f53-b533-435e-a285-5d65e67c93dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 5-[[(3aS,4S,5Z,9E,12aS)-4-acetyloxy-1-(2-acetyloxypropan-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)OC(=O)C)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(CCC([C@@H]2CC1)C(C)(C)OC(=O)C)C)OC(=O)C)/COC(=O)CC(C)(CC(=O)O)O |
| InChI | InChI=1S/C30H46O9/c1-19-9-8-10-22(18-37-27(35)17-29(6,36)16-26(33)34)15-25(38-20(2)31)30(7)14-13-23(24(30)12-11-19)28(4,5)39-21(3)32/h9,15,23-25,36H,8,10-14,16-18H2,1-7H3,(H,33,34)/b19-9+,22-15-/t23?,24-,25-,29?,30-/m0/s1 |
| InChI Key | ATABDKOENHIVSH-HRTSRKQDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O9 |
| Molecular Weight | 550.70 g/mol |
| Exact Mass | 550.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 5-[[(3aS,4S,5Z,9E,12aS)-4-acetyloxy-1-(2-acetyloxypropan-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/2023/11/563e4000-8643-11ee-809c-a5de69a7ce47.jpg "2D Structure of 5-[[(3aS,4S,5Z,9E,12aS)-4-acetyloxy-1-(2-acetyloxypropan-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 | 98.40% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.48% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.45% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.27% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.65% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.62% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.56% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.54% | 85.00% |
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.
| Cleome droserifolia |
| PubChem | 162851072 |
| LOTUS | LTS0076063 |
| wikiData | Q104918236 |