6,8-Dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 12302276
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| Compound Synonyms | 6,8-Dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, CHEBI:172617, 6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Description | From Siberian ginseng (Eleutherococcus (Acanthopanax) senticosus). Eleutheroside B1 is found in tea and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumarin glycosides |
| Molecular Formula | C17H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKUQEFGEUOOPGY-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.107 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.085 |
| Synonyms | Eleutheroside B1 |
| Compound Name | 6,8-Dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 384.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.9069634740740748 |
| Inchi | InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all