SCS-C007001
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-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
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
434.4 Da
Threshold ≤ 500
ALogP
-0.02
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H22O10
Molecular Weight:
434.3970 Da
SMILES:
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)cc(O)c21
InChIKey:
DLIKSSGEMUFQOK-GZOMTMFASA-N
InChI:
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19?,20+,21+/m0/s1
Calculated Properties
ALogP:
-0.017 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:
0.3810 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007001
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.