Structure Database (LMSD)

Systematic Name
(3S)-7-hydroxy-2',3',4',5',8-pentamethoxyisoflavan
Synonyms
LM ID
LMPK12080001
Formula
C20H24O7
Exact Mass
Calculate m/z
376.152205
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eysenhardtia polystachya (#457900)
Magnoliopsida (#3398)
Cytotoxic isoflavans from Eysenhardtia polystachya.,
J Nat Prod, 1998
Pubmed ID: 9644061

String Representations

InChiKey (Click to copy)
HXMFOQRLTFPKOD-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C20H24O7/c1-22-15-9-13(17(23-2)20(26-5)19(15)25-4)12-8-11-6-7-14(21)18(24-3)16(11)27-10-12/h6-7,9,12,21H,8,10H2,1-5H3/t12-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC[C@H](C3=CC(OC)=C(OC)C(OC)=C3OC)CC=2C=C1

Other Databases

CHEBI ID
166923
PubChem CID
471694

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 341.37
Topological Polar Surface Area 77.68
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.44
Molar Refractivity 99.74

Admin

Created at
-
Updated at
25th May 2021