SCS-C006986
2a (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
190.3 Da
Threshold ≤ 500
ALogP
2.16
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10N2S
Molecular Weight:
190.2710 Da
SMILES:
c1ccc2c(c1)SN1CCCN=C21
InChIKey:
GOODELVXTBGKNR-UHFFFAOYSA-N
InChI:
InChI=1S/C10H10N2S/c1-2-5-9-8(4-1)10-11-6-3-7-12(10)13-9/h1-2,4-5H,3,6-7H2
Calculated Properties
ALogP:
2.160 lipophilicity
TPSA:
15.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006986
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 | NO production inhibition | NO | 9.95 μM | 10.1016/j.phytochem.2026.114967 Phytochemistry |
| Anti-inflammatory | NF-κB translocation inhibition | NF-κB | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2026.114967 Phytochemistry |