(1S,2S,3R,4R,8S,9R,12S)-12-hydroxy-2-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4,8-dicarboxylic acid
| Internal ID | 84209960-5bb5-49c2-a104-84712805659e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 20-carboxylic acids |
| IUPAC Name | (1S,2S,3R,4R,8S,9R,12S)-12-hydroxy-2-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4,8-dicarboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1C(C34C2CCC(C3)(C(=C)C4)O)C(=O)OC)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)OC)C(=O)O)C(=O)O |
| InChI | InChI=1S/C21H28O7/c1-11-9-19-10-20(11,27)8-5-12(19)21(17(25)26)7-4-6-18(2,16(23)24)14(21)13(19)15(22)28-3/h12-14,27H,1,4-10H2,2-3H3,(H,23,24)(H,25,26)/t12-,13-,14-,18-,19+,20+,21+/m1/s1 |
| InChI Key | PFGYEFUZRJFNOG-PVISMOQXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,4R,8S,9R,12S)-12-hydroxy-2-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4,8-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d8d54640-853f-11ee-9bc3-63e69350ec37.jpg "2D Structure of (1S,2S,3R,4R,8S,9R,12S)-12-hydroxy-2-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4,8-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.87% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.50% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.85% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.01% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.82% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
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.
| Ipomoea alba |
| PubChem | 163010426 |
| LOTUS | LTS0081445 |
| wikiData | Q105207735 |