SCS-C006995
5-hydroxy-6-methoxy-2-methyl-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-1-benzopyran-4-one
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
Hymenocallis littoralis
(NA)
Original source name: Hymenocallis littoralis (Jacq.) Salisb.
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Asparagales
Family
Amaryllidaceae
Genus
Hymenocallis
Species
Hymenocallis littoralis
South China Sea
DOI:
10.1016/j.phytochem.2026.114967
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
384.3 Da
Threshold ≤ 500
ALogP
-1.01
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20O10
Molecular Weight:
384.3370 Da
SMILES:
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O
InChIKey:
QXOCGGBGKMEJGV-DYHIWQPHSA-N
InChI:
InChI=1S/C17H20O10/c1-6-3-7(19)11-8(25-6)4-9(16(24-2)13(11)21)26-17-15(23)14(22)12(20)10(5-18)27-17/h3-4,10,12,14-15,17-18,20-23H,5H2,1-2H3/t10-,12-,14+,15-,17-/m1/s1
Calculated Properties
ALogP:
-1.006 lipophilicity
TPSA:
159.05 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.4706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006995
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.