SCS-C007578
asperidine C
Pathway: Alkaloids
Superclass: Lysine 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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
331.5 Da
Threshold ≤ 500
ALogP
4.87
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H33NO2
Molecular Weight:
331.5000 Da
SMILES:
CCCCCCCCC[C@@H]1C[C@H](O)[C@H]2CN1O[C@@H]2c1ccccc1
InChIKey:
ZEKACHFYLSYPOC-MXEMCNAFSA-N
InChI:
InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-11-14-18-15-20(23)19-16-22(18)24-21(19)17-12-9-8-10-13-17/h8-10,12-13,18-21,23H,2-7,11,14-16H2,1H3/t18-,19-,20+,21-/m1/s1
Calculated Properties
ALogP:
4.865 lipophilicity
TPSA:
32.70 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007578
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Lysine alkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.