SCS-C006980
2-(4-hydroxyphenyl)-6,7-dimethoxy-8-methyl-4H-1-benzopyran-4-one
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavones
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
312.3 Da
Threshold ≤ 500
ALogP
3.49
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H16O5
Molecular Weight:
312.3210 Da
SMILES:
COc1cc2c(=O)cc(-c3ccc(O)cc3)oc2c(C)c1OC
InChIKey:
SRGLWNZYDHLOLV-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16O5/c1-10-17-13(8-16(21-2)18(10)22-3)14(20)9-15(23-17)11-4-6-12(19)7-5-11/h4-9,19H,1-3H3
Calculated Properties
ALogP:
3.491 lipophilicity
TPSA:
68.90 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006980
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.