SCS-C007003
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-(((2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-2H-1-benzopyran-4(3H)-one
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavanones
Glycoside
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
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
462.5 Da
Threshold ≤ 500
ALogP
0.60
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H26O10
Molecular Weight:
462.4510 Da
SMILES:
Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)O[C@H](c1ccc(O)cc1)CC2=O
InChIKey:
WBNRHHBGMFXQKL-HKHWOADJSA-N
InChI:
InChI=1S/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3/t14-,15+,18+,19?,20+,23-/m0/s1
Calculated Properties
ALogP:
0.600 lipophilicity
TPSA:
166.14 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.4348 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007003
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavanones
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.