SCS-C003248
threo-8S-7-Methoxysyringylglycerol
Pathway: Shikimates and Phenylpropanoids
Superclass: Lignans
Class: Minor lignans
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Laguncularia racemosa
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Myrtales
Family
Combretaceae
Genus
Laguncularia
Species
Laguncularia racemosa
Hainan Island
DOI:
10.1016/j.phytochem.2009.11.008
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
258.3 Da
Threshold ≤ 500
ALogP
0.45
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H18O6
Molecular Weight:
258.2700 Da
SMILES:
COc1cc([C@@H](OC)[C@H](O)CO)cc(OC)c1O
InChIKey:
AMYOXKTVQPGCHF-PRHODGIISA-N
InChI:
InChI=1S/C12H18O6/c1-16-9-4-7(5-10(17-2)11(9)15)12(18-3)8(14)6-13/h4-5,8,12-15H,6H2,1-3H3/t8-,12-/m1/s1
Calculated Properties
ALogP:
0.450 lipophilicity
TPSA:
88.38 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003248
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Lignans
NPClassifier Class:
Minor lignans
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.