Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5'-carboxy-4'a,8'a-diformyl-5-(3-furanyl)decahydro-2,4',6'-trihydroxy-2'-(hydroxymethyl)-, (1'R,2R,2'R,4'R,4'aR,5S,5'S,6'R,8'aR)-
Internal ID | a5490ab0-cd15-4a98-9a99-3ff057d857cf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | 1-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2,2',8-trihydroxy-6-(hydroxymethyl)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylic acid |
SMILES (Canonical) | C1CC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C(C1O)(CC(=O)O)C(=O)O)C=O)O)CO)C=O |
SMILES (Isomeric) | C1CC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C(C1O)(CC(=O)O)C(=O)O)C=O)O)CO)C=O |
InChI | InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32) |
InChI Key | OCCSGWHBAQZQOW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H28O12 |
Molecular Weight | 496.50 g/mol |
Exact Mass | 496.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 212.00 Ų |
XlogP | -2.10 |
143183-61-3 |
Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5'-carboxy-4'a,8'a-diformyl-5-(3-furanyl)decahydro-2,4',6'-trihydroxy-2'-(hydroxymethyl)-, (1'R,2R,2'R,4'R,4'aR,5S,5'S,6'R,8'aR)- |
![2D Structure of Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5'-carboxy-4'a,8'a-diformyl-5-(3-furanyl)decahydro-2,4',6'-trihydroxy-2'-(hydroxymethyl)-, (1'R,2R,2'R,4'R,4'aR,5S,5'S,6'R,8'aR)- 2D Structure of Spiro[furan-3(2H),1'(2'H)-naphthalene]-5'-acetic acid, 5'-carboxy-4'a,8'a-diformyl-5-(3-furanyl)decahydro-2,4',6'-trihydroxy-2'-(hydroxymethyl)-, (1'R,2R,2'R,4'R,4'aR,5S,5'S,6'R,8'aR)-](https://plantaedb.com/storage/docs/compounds/2023/11/aacca0a0-8574-11ee-8940-b78dce8e1983.jpg)
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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.17% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.74% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.93% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.45% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.34% | 95.50% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.94% | 91.19% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.46% | 95.93% |
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.
Musa balbisiana |
PubChem | 163059369 |
LOTUS | LTS0085084 |
wikiData | Q105189305 |