SCS-C006982
5-hydroxy-6,8-dimethoxy-2-methyl-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
414.4 Da
Threshold ≤ 500
ALogP
-1.00
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
1 violation (HBA) — borderline drug-like
Chemical Properties
Molecular Formula:
C18H22O11
Molecular Weight:
414.3630 Da
SMILES:
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(C)cc(=O)c2c1O
InChIKey:
VDRJNSIEXPHOIK-BUZCAPDESA-N
InChI:
InChI=1S/C18H22O11/c1-6-4-7(20)9-11(22)15(25-2)17(16(26-3)14(9)27-6)29-18-13(24)12(23)10(21)8(5-19)28-18/h4,8,10,12-13,18-19,21-24H,5H2,1-3H3/t8-,10-,12+,13-,18+/m1/s1
Calculated Properties
ALogP:
-0.997 lipophilicity
TPSA:
168.28 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
11
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006982
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.