3-Oxo-3-[[3,4,5-trihydroxy-6-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yloxy)oxan-2-yl]methoxy]propanoic acid
Internal ID | c9cd0d81-75cb-4ef9-a39b-c3124161bad9 |
Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids |
IUPAC Name | 3-oxo-3-[[3,4,5-trihydroxy-6-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yloxy)oxan-2-yl]methoxy]propanoic acid |
SMILES (Canonical) | C1OC2=C(O1)C=C3C(=C2)C4=COC5=C(C4O3)C=CC(=C5)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O |
SMILES (Isomeric) | C1OC2=C(O1)C=C3C(=C2)C4=COC5=C(C4O3)C=CC(=C5)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O |
InChI | InChI=1S/C25H22O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,7,18,21-25,29-31H,6,8-9H2,(H,26,27) |
InChI Key | LCMZSNMRKCDXRR-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H22O13 |
Molecular Weight | 530.40 g/mol |
Exact Mass | 530.10604075 g/mol |
Topological Polar Surface Area (TPSA) | 180.00 Ų |
XlogP | 0.20 |
There are no found synonyms. |
![2D Structure of 3-Oxo-3-[[3,4,5-trihydroxy-6-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yloxy)oxan-2-yl]methoxy]propanoic acid 2D Structure of 3-Oxo-3-[[3,4,5-trihydroxy-6-(5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yloxy)oxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e6cb6610-85b3-11ee-9890-93f7ed426079.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.61% | 99.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.28% | 96.77% |
CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.01% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
CHEMBL220 | P22303 | Acetylcholinesterase | 89.30% | 94.45% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.25% | 94.80% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.46% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.67% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.09% | 96.61% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.21% | 96.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.75% | 92.62% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.97% | 85.31% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.13% | 94.00% |
CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.52% | 81.29% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.85% | 99.15% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.58% | 96.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.20% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.05% | 90.17% |
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.
Maackia amurensis |
PubChem | 163072437 |
LOTUS | LTS0165953 |
wikiData | Q105149910 |