SCS-C006987
2b (undescribed flavan alkaloid)
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
424.2 Da
Threshold ≤ 500
ALogP
5.53
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H50ClN
Molecular Weight:
424.1570 Da
SMILES:
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIKey:
SFVFIFLLYFPGHH-UHFFFAOYSA-M
InChI:
InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
Calculated Properties
ALogP:
5.529 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
19
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.7778 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006987
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | NO production inhibition | NO | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2026.114967 Phytochemistry |