SCS-C007984
rhamnose-rich polysaccharide OG1 from Crassostrea rivularis
Pathway: Alkaloids
Superclass: Nicotinic acid alkaloids
Class: Pyridine 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
Magallana rivularis
(NA)
Original source name: Crassostrea rivularis
Kingdom
Metazoa
Phylum
Mollusca
Class
Bivalvia
Order
Ostreida
Family
Ostreidae
Genus
Magallana
Species
Magallana rivularis
South China Sea
DOI:
10.1002/fsn3.695
· Food Science & Nutrition
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.4 Da
Threshold ≤ 500
ALogP
2.25
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H16N6O4
Molecular Weight:
428.4080 Da
SMILES:
N#Cc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey:
MEWIMDIPLNOYGN-UHFFFAOYSA-N
InChI:
InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30)
Calculated Properties
ALogP:
2.246 lipophilicity
TPSA:
177.75 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.0455 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007984
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Nicotinic acid alkaloids
NPClassifier Class:
Pyridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.