SCS-C000826
1,2,6 trimethoxyphenyl 4-O-β-D-glucopyranoside
Glycoside
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Heritiera littoralis
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malvales
Family
Malvaceae
Genus
Heritiera
Species
Heritiera littoralis
Hainan Island
Pharmazie, 2003, 58(5), 363-364. || Journal of Chinese Pharmaceutical Sciences, 2004, 13(3), 214-216. || Chinese Traditional and Herbal Drugs, 2006, 37(1), 35-36. || Doctoral dissertation, 2004. || :, 2004.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-1.11
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C15H22O9
Molecular Weight:
N/A
SMILES:
COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC
InChIKey:
NBLLRWANAFOKON-AIUMHDJVSA-N
InChI:
InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m0/s1
Calculated Properties
ALogP:
-1.109 lipophilicity
TPSA:
127.07 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
6
Ring Count:
2
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000826
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.