Structure Database (LMSD)

Common Name
Rhaunoside E
Systematic Name
Nepetin-7-O-(6''-O-cinnamoyl)-β-D-glucopyranoside
Synonyms
LM ID
LMPK12113412
Formula
C31H28O13
Exact Mass
Calculate m/z
608.152995
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Leuzea uniflora (#362646)
Magnoliopsida (#3398)
New Flavonoids and Turkesterone-2-O-Cinnamate from Leaves of Rhaponticum uniflorum,
Phytochem Anal, 2019

String Representations

InChiKey (Click to copy)
ZWOQEVNGJZMMIP-MGJHOZTBSA-N
InChi (Click to copy)
InChI=1S/C31H28O13/c1-40-30-22(13-21-25(27(30)37)19(34)12-20(42-21)16-8-9-17(32)18(33)11-16)43-31-29(39)28(38)26(36)23(44-31)14-41-24(35)10-7-15-5-3-2-4-6-15/h2-13,23,26,28-29,31-33,36-39H,14H2,1H3/b10-7+/t23-,26-,28+,29-,31-/m1/s1
SMILES (Click to copy)
O[C@H]1[C@H](OC2C(=C(C3=C(C=2)OC(=CC3=O)C2=CC=C(C(=C2)O)O)O)OC)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/C1C=CC=CC=1

Other Databases

PubChem CID
171117868

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 519.41
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 156.37

Admin

Created at
6th Oct 2023
Updated at
6th Oct 2023