Structure Database (LMSD)

Systematic Name
(3S)-7-hydroxy-2',3',4',5',8-pentamethoxyisoflavan
Synonyms
LM ID
LMPK12080001
Status
Active
Exact Mass
Calculate m/z
376.152205
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
J. Nat. Prod., 1998, 61 (6), 767-770

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

Other Databases

CHEBI ID
PubChem CID

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

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Updated at
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