Structure Database (LMSD)

Common Name
Brandisianone F
Systematic Name
Synonyms
LM ID
LMPK12140711
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Millettia brandisiana (#1993599)
Magnoliopsida (#3398)
Brandisianones F and G from Millettia brandisiana Kurz and their cytotoxicity,
Nat Prod Res, 2021
Pubmed ID: 33397155

String Representations

InChiKey (Click to copy)
HMSNDSPXEDHRTP-NRFANRHFSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-20(2)10-9-14-16(25-20)11-17-18(19(14)23)15(22)12-21(24-3,26-17)13-7-5-4-6-8-13/h4-11,23H,12H2,1-3H3/t21-/m0/s1
SMILES (Click to copy)
O1C(C)(C)C=CC2=C(O)C3C(=O)C[C@@](OC)(C4=CC=CC=C4)OC=3C=C12

Other Databases

PubChem CID
171119396

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 323.45
Topological Polar Surface Area 69.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.33
Molar Refractivity 97.06

Admin

Created at
5th Jan 2021
Updated at
5th Jan 2021