Structure Database (LMSD)

Systematic Name
(3S)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan
Synonyms
LM ID
LMPK12080002
Formula
C19H22O7
Exact Mass
Calculate m/z
362.136555
Status
Active
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)
WLBRDEZXTKMHFM-LLVKDONJSA-N
InChi (Click to copy)
InChI=1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3/t11-/m1/s1
SMILES (Click to copy)
C1(O)=C(OC)C2OC[C@H](C3=CC(OC)=C(OC)C(O)=C3OC)CC=2C=C1

Other Databases

CHEBI ID
193390
PubChem CID
471695

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 324.07
Topological Polar Surface Area 88.68
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.14
Molar Refractivity 94.85

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Updated at
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