Structure Database (LMSD)

Common Name
Implexaflavone
Systematic Name
luteolin 7-O-β-d-glucopyranosyl(1-6)-[(4‘‘‘-O-caffeoyl)-β-d-glucopyranoside
Synonyms
LM ID
LMPK12113407
Formula
C38H40O18
Exact Mass
Calculate m/z
784.22147
Status
Curated
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
Lonicera implexa (#566143)
Magnoliopsida (#3398)
Three New Flavonoids and Other Constituents from Lonicera implexa,
J Nat Prod, 1997

String Representations

InChiKey (Click to copy)
GHGPEYHIJGZMEM-DWQSOOKNSA-N
InChi (Click to copy)
InChI=1S/C38H40O18/c1-16(3-2-4-17-5-7-20(40)22(42)9-17)52-36-28(14-39)55-37(35(50)33(36)48)51-15-29-31(46)32(47)34(49)38(56-29)53-19-11-24(44)30-25(45)13-26(54-27(30)12-19)18-6-8-21(41)23(43)10-18/h2-3,5-13,28-29,31-44,46-50H,1,4,14-15H2/b3-2+/t28-,29-,31-,32+,33-,34-,35-,36-,37-,38-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](OC(=C)/C=C/CC5=CC(O)=C(O)C=C5)[C@@H](CO)O4)O3)=CC=2O1

Other Databases

PubChem CID
171120371

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 12
Van der Waals Molecular Volume 672.10
Topological Polar Surface Area 303.03
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 4.66
Molar Refractivity 196.77

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Created at
7th Jan 2022
Updated at
7th Jan 2022