3-O-MethylduchesideA
PubChem CID: 10457042
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| Compound Synonyms | 3-O-MethylduchesideA, 3,3'-Di-O-methylellagic acid 4'-beta-O-xylopyranoside, CHEMBL492172, ACon1_001743, HY-N1858, AKOS032962446, FS-8890, NCGC00180184-01, CS-0017727, 3,3'-Di-O-methylellagic acid 4'-O--D-xylopyranoside, BRD-K40117891-001-01-9, 3,3'-Di-O-methyl ellagic acid 4'-O-beta-D-xylopyranoside, analytical standard |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDWUZPSSUIWBKB-LAPUEANGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.439 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.392 |
| Compound Name | 3-O-MethylduchesideA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.23153847878788 |
| Inchi | InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1 |
| Smiles | COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psittacanthus Cucullaris (Plant) Rel Props:Source_db:cmaup_ingredients