calycosin-7-O-beta-D-glucoside - Compound Summary (CID 442813)
from Radix Astragali
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Properties Computed from Structure:
| Molecular Weight | 430.40468 [g/mol] | | Molecular Formula | C22H22O9 | | XLogP3-AA | 1 | | H-Bond Donor | 4 | | H-Bond Acceptor | 9 | | Rotatable Bond Count | 5 | | Exact Mass | 430.126382 | | MonoIsotopic Mass | 430.126382 | | Topological Polar Surface Area | 135 | | Heavy Atom Count | 31 | | Formal Charge | 0 | | Complexity | 659 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 5 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
Isomeric SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H] (O4)CO)O)O)O
InChI: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18
(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,
9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChIKey: MGJLSBDCWOSMHL-MIUGBVLSSA-N
Compound Information:
 Substance Information:
Substances: 15 Links
Category: [for same structure substances]
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| Compound ID | 442813 |
| | Molecular Weight | 430.40468 [g/mol] |
| | Molecular Formula | C22H22O9 |
| | XLogP3-AA | 1 |
| | H-Bond Donor | 4 |
| | H-Bond Acceptor | 9 |
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Literature
