SCS-C006992
6a (undescribed flavan alkaloid)
Pathway: Alkaloids
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
408.4 Da
Threshold ≤ 500
ALogP
1.81
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H20N4O6S
Molecular Weight:
408.4360 Da
SMILES:
C[C@]1(COc2ccc(S(=O)(=O)N3CCCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey:
LVWXLDIUXWCXAE-QGZVFWFLSA-N
InChI:
InChI=1S/C17H20N4O6S/c1-17(11-19-10-15(21(22)23)18-16(19)27-17)12-26-13-4-6-14(7-5-13)28(24,25)20-8-2-3-9-20/h4-7,10H,2-3,8-9,11-12H2,1H3/t17-/m1/s1
Calculated Properties
ALogP:
1.806 lipophilicity
TPSA:
116.80 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
8
Rotatable Bonds:
6
Ring Count:
4
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006992
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | inhibition of LPS-induced NO production | NO | 9.68–15.04 μM | 10.1016/j.phytochem.2026.114967 Phytochemistry |
| Anti-inflammatory | inhibition of NF-κB nuclear translocation | NF-κB | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2026.114967 Phytochemistry |