Structure Database (LMSD)

O O HO
Common Name
3-hydroxyl-2',5-dimethoxy-2-methylbibenzyl
Systematic Name
3-hydroxyl-2',5-dimethoxy-2-methylbibenzyl
Synonyms
LM ID
LMPK13090046
Formula
C17H20O3
Exact Mass
Calculate m/z
272.141245
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
QFKRHRIRDDHCRT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H20O3/c1-12-14(10-15(19-2)11-16(12)18)9-8-13-6-4-5-7-17(13)20-3/h4-7,10-11,18H,8-9H2,1-3H3
SMILES (Click to copy)
C1C(OC)=CC(CCC2=CC=CC=C2OC)=C(C)C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stemona tuberosa (#167572)
Magnoliopsida (#3398)
Stilbenoids from the roots of Stemona tuberosa.,
Nat Prod Res, 2020
Pubmed ID: 32713205

Other Databases

PubChem CID
15222504

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 266.67
Topological Polar Surface Area 38.69
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.50
Molar Refractivity 79.80

Admin

Created at
27th Jul 2020
Updated at
22nd Apr 2021