SCS-C003339
hainanerectamine A
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
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
Hyrtios erectus
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Hyrtios
Species
Hyrtios erectus
Lingshui
DOI:
10.3390/md12073982
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
247.2 Da
Threshold ≤ 500
ALogP
1.40
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:
C13H13NO4
Molecular Weight:
247.2500 Da
SMILES:
CC(=O)CC(O)C(=O)c1c[nH]c2ccc(O)cc12
InChIKey:
WUXSVDUOUXWDDZ-UHFFFAOYSA-N
InChI:
InChI=1S/C13H13NO4/c1-7(15)4-12(17)13(18)10-6-14-11-3-2-8(16)5-9(10)11/h2-3,5-6,12,14,16-17H,4H2,1H3
Calculated Properties
ALogP:
1.396 lipophilicity
TPSA:
90.39 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003339
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.