SCS-C006981
5-hydroxy-6-methoxy-2,8-dimethyl-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
398.4 Da
Threshold ≤ 500
ALogP
-0.70
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:
C18H22O10
Molecular Weight:
398.3640 Da
SMILES:
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c2oc(C)cc(=O)c2c1O
InChIKey:
YWYDFZPYBRQNCT-LQPWLSLLSA-N
InChI:
InChI=1S/C18H22O10/c1-6-4-8(20)10-12(22)17(25-3)16(7(2)15(10)26-6)28-18-14(24)13(23)11(21)9(5-19)27-18/h4,9,11,13-14,18-19,21-24H,5H2,1-3H3/t9-,11-,13+,14-,18+/m1/s1
Calculated Properties
ALogP:
-0.697 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:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006981
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.