SCS-C000517
aspergillide B
Pathway: Polyketides
Superclass: Macrolides
Class: Macrolide lactones
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:
10.1016/j.tet.2013.01.021
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
254.3 Da
Threshold ≤ 500
ALogP
1.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O4
Molecular Weight:
254.3200 Da
SMILES:
C[C@H]1CCC/C=C/[C@H]2CC[C@H](O)[C@H](CC(=O)O1)O2
InChIKey:
FDJDTDDUDZAAFP-NPZYAQMBSA-N
InChI:
InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4+/t10-,11-,12-,13-/m0/s1
Calculated Properties
ALogP:
1.957 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000517
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Macrolide lactones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.