SCS-C006997
5,7-dihydroxy-2-(hydroxymethyl)-6,8-dimethyl-4H-1-benzopyran-4-one
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
236.2 Da
Threshold ≤ 500
ALogP
1.31
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H12O5
Molecular Weight:
236.2230 Da
SMILES:
Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O
InChIKey:
JVGNLGZSGXKVJP-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12O5/c1-5-10(15)6(2)12-9(11(5)16)8(14)3-7(4-13)17-12/h3,13,15-16H,4H2,1-2H3
Calculated Properties
ALogP:
1.313 lipophilicity
TPSA:
90.90 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006997
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.