SCS-C007002
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-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
448.4 Da
Threshold ≤ 500
ALogP
0.29
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H24O10
Molecular Weight:
448.4240 Da
SMILES:
Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey:
LBQFEYLLSIAJKT-KWXNVRTPSA-N
InChI:
InChI=1S/C22H24O10/c1-9-14(31-22-20(29)19(28)18(27)16(8-23)32-22)6-12(25)17-13(26)7-15(30-21(9)17)10-2-4-11(24)5-3-10/h2-6,15-16,18-20,22-25,27-29H,7-8H2,1H3/t15-,16+,18+,19?,20+,22+/m0/s1
Calculated Properties
ALogP:
0.291 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:
0.4091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007002
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.