SCS-C006984
(2R,5′′S)-7-hydroxy-5-(2-oxopyrrolidin-5-yl)-2-(4-hydroxyphenyl)flavan
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavans
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
325.4 Da
Threshold ≤ 500
ALogP
3.12
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H19NO4
Molecular Weight:
325.3640 Da
SMILES:
O=C1CC[C@H](c2cc3c(cc2O)O[C@@H](c2ccc(O)cc2)CC3)N1
InChIKey:
GSDBEAGOIBFDKF-NVXWUHKLSA-N
InChI:
InChI=1S/C19H19NO4/c21-13-4-1-11(2-5-13)17-7-3-12-9-14(15-6-8-19(23)20-15)16(22)10-18(12)24-17/h1-2,4-5,9-10,15,17,21-22H,3,6-8H2,(H,20,23)/t15-,17-/m1/s1
Calculated Properties
ALogP:
3.115 lipophilicity
TPSA:
78.79 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3158 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006984
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Flavonoids
NPClassifier Class:
Flavans
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 | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2026.114967 Phytochemistry |