5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
PubChem CID: 5323537
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6758-51-6, Isorhamnetin 3,7-O-diglucoside, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one, Isorhamnetin 3,7-di-O-beta-D-glucopyranoside, Isorhamnetin 3,7-di-O-, A-D-glucopyranoside, AC1NT3UQ, Isorhamnetin-3,7-diglucoside, DTXSID90415806, GAA75851, HY-N8196, Isorhamnetin 3,7-beta-D-diglucoside, AKOS040760478, FS-7262, DA-54449, CS-0140293, Isorhamnetin 3,7-di-O-??-D-glucopyranoside, E80790, Q63396636, 3,7-Bis(, A-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Description | Isorhamnetin 3,7-beta-d-diglucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isorhamnetin 3,7-beta-d-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3,7-beta-d-diglucoside can be found in dandelion, which makes isorhamnetin 3,7-beta-d-diglucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Indoles and derivatives |
| Xlogp | -1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyridoindoles |
| Molecular Formula | C28H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYYJHXKSQKLEBL-QDYVESOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -3.561 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.446 |
| Synonyms | Isorhamnetin 3,7-b-D-diglucoside, Isorhamnetin 3,7-β-D-diglucoside |
| Compound Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.4755025111111135 |
| Inchi | InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Beta carbolines |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all