2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(Z)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid
Internal ID | c7fb88a8-b4ac-473a-9f1b-5759d7602954 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
IUPAC Name | 2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(Z)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid |
SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C1(CC(=O)O)CO)CO)O)CO)CO |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]1(CC(=O)O)CO)CO)O)CO)CO |
InChI | InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3-/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 |
InChI Key | CPJNTZBFGMGXON-MXFFECDISA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H40O12 |
Molecular Weight | 568.60 g/mol |
Exact Mass | 568.25197671 g/mol |
Topological Polar Surface Area (TPSA) | 207.00 Ų |
XlogP | -0.50 |
There are no found synonyms. |
![2D Structure of 2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(Z)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid 2D Structure of 2-[(1R,2R,2'R,4aR,5R,5'S,6R,8R,8aS)-5'-(furan-3-yl)-2',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-[(Z)-2-methylbut-2-enoyl]oxyspiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cc451510-8705-11ee-bd14-c7eb3cb9e305.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.37% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.89% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.44% | 89.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.19% | 83.82% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.53% | 93.00% |
CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.31% | 96.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.67% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.71% | 97.25% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.10% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.85% | 95.93% |
CHEMBL5028 | O14672 | ADAM10 | 82.09% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.96% | 100.00% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.35% | 90.24% |
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 | 163190920 |
LOTUS | LTS0026925 |
wikiData | Q104967595 |