9b-(2-Carboxy-1-hydroxyethyl)-7-[furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
Internal ID | 23664be0-d03e-4bc4-9689-1a41ad768afd |
Taxonomy | Organoheterocyclic compounds > Naphthofurans |
IUPAC Name | 9b-(2-carboxy-1-hydroxyethyl)-7-[furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid |
SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)O)C)C |
SMILES (Isomeric) | CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)O)C)C |
InChI | InChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33) |
InChI Key | JSDNZHXBKWCZDG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H34O10 |
Molecular Weight | 506.50 g/mol |
Exact Mass | 506.21519728 g/mol |
Topological Polar Surface Area (TPSA) | 167.00 Ų |
XlogP | 0.20 |
There are no found synonyms. |
![2D Structure of 9b-(2-Carboxy-1-hydroxyethyl)-7-[furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid 2D Structure of 9b-(2-Carboxy-1-hydroxyethyl)-7-[furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/04302860-8561-11ee-8d2a-2bf452445440.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.34% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.44% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.57% | 100.00% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.07% | 92.97% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.71% | 83.82% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.39% | 93.04% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.78% | 100.00% |
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.
Citrus × aurantium |
Citrus cavaleriei |
Citrus medica |
Citrus trifoliata |
PubChem | 162818618 |
LOTUS | LTS0215959 |
wikiData | Q104391825 |