Structure Database (LMSD)

Common Name
Hirtellanine B
Systematic Name
1-methoxy-8,9-dihydroxy-6'',6''-dimethylpyrano-[2'',3'':2,3]-coumestan
Synonyms
LM ID
LMPK12090051
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Campylotropis hirtella (#1108177)
Magnoliopsida (#3398)
A new prenylated coumestan from the roots of Campylotropis hirtella.,
J Asian Nat Prod Res, 2020
Pubmed ID: 32614662

String Representations

InChiKey (Click to copy)
DQXFLGKANYULOC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,16,19,22-23H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C(OC)=C1C3OC4C=C(O)C(O)=CC=4C3C(=O)OC1=C2

Other Databases

PubChem CID
171120351

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 328.67
Topological Polar Surface Area 100.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.71
Molar Refractivity 98.76

Admin

Created at
4th Jul 2020
Updated at
4th Feb 2021