SCS-C006979
(5R)-5-((2R)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)pyrrolidin-2-one
Pathway: Shikimates and Phenylpropanoids
Superclass: Flavonoids
Class: Flavans
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
369.4 Da
Threshold ≤ 500
ALogP
3.43
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:
C21H23NO5
Molecular Weight:
369.4170 Da
SMILES:
COc1ccc([C@H]2CCc3cc([C@H]4CCC(=O)N4)c(O)c(C)c3O2)cc1O
InChIKey:
KYMLCABKSXLWRW-NVXWUHKLSA-N
InChI:
InChI=1S/C21H23NO5/c1-11-20(25)14(15-5-8-19(24)22-15)9-13-4-6-17(27-21(11)13)12-3-7-18(26-2)16(23)10-12/h3,7,9-10,15,17,23,25H,4-6,8H2,1-2H3,(H,22,24)/t15-,17-/m1/s1
Calculated Properties
ALogP:
3.432 lipophilicity
TPSA:
88.02 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3810 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006979
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
No bioactivity data available for this compound.