(3S)-5-[[(1R,3aS,4R,5Z,9R,12aS)-4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | edfa3142-c462-4646-b7d8-1320b2275e3b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S)-5-[[(1R,3aS,4R,5Z,9R,12aS)-4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | CC(=O)OC1C=C(CCC(C(=C)CCC2C1(CCC2C(C)(C)OC(=O)C)C)O)COC(=O)CC(C)(CC(=O)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1/C=C(/CC[C@H](C(=C)CC[C@@H]2[C@@]1(CC[C@H]2C(C)(C)OC(=O)C)C)O)\COC(=O)C[C@](C)(CC(=O)O)O |
| InChI | InChI=1S/C30H46O10/c1-18-8-10-23-22(28(4,5)40-20(3)32)12-13-30(23,7)25(39-19(2)31)14-21(9-11-24(18)33)17-38-27(36)16-29(6,37)15-26(34)35/h14,22-25,33,37H,1,8-13,15-17H2,2-7H3,(H,34,35)/b21-14-/t22-,23+,24-,25-,29+,30+/m1/s1 |
| InChI Key | UWSRZFDTVZTDHY-OXWVLZIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O10 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[[(1R,3aS,4R,5Z,9R,12aS)-4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4112baf0-8413-11ee-bba3-d1050db5e208.jpg "2D Structure of (3S)-5-[[(1R,3aS,4R,5Z,9R,12aS)-4-acetyloxy-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a-methyl-10-methylidene-1,2,3,4,7,8,9,11,12,12a-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.93% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.76% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.92% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.88% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.20% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.73% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.28% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.05% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.15% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.10% | 89.05% |
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 | 162969004 |
| LOTUS | LTS0203638 |
| wikiData | Q105280532 |