SCS-C007000
(2S,3R,4S,5S,6R)-2-(((2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavans
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
0.65
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H26O9
Molecular Weight:
434.4410 Da
SMILES:
COc1ccc([C@@H]2CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O
InChIKey:
BWMHMEVXGWBMLD-LOZMKZQPSA-N
InChI:
InChI=1S/C22H26O9/c1-28-16-7-4-12(8-14(16)24)15-6-3-11-2-5-13(9-17(11)30-15)29-22-21(27)20(26)19(25)18(10-23)31-22/h2,4-5,7-9,15,18-27H,3,6,10H2,1H3/t15-,18+,19+,20-,21+,22+/m0/s1
Calculated Properties
ALogP:
0.646 lipophilicity
TPSA:
138.07 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
4
(2 aromatic)
Chiral Centers:
6
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007000
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavans
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.