SCS-C004372
Asperolide E
Pathway: Terpenoids
Superclass: Diterpenoids
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
Aspergillus wentii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus wentii
South China Sea
DOI:
10.1055/s-0042-102965
· Planta Medica
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.3 Da
Threshold ≤ 500
ALogP
0.97
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O5
Molecular Weight:
290.3150 Da
SMILES:
C[C@@]12[C@H](O)C=C[C@]3(C)C(=O)O[C@H](C=C4COC(=O)C[C@@H]41)[C@H]23
InChIKey:
OYLDDVDDTJAPFJ-GBEYQOMZSA-N
InChI:
InChI=1S/C16H18O5/c1-15-4-3-11(17)16(2)9-6-12(18)20-7-8(9)5-10(13(15)16)21-14(15)19/h3-5,9-11,13,17H,6-7H2,1-2H3/t9-,10+,11+,13-,15-,16-/m0/s1
Calculated Properties
ALogP:
0.974 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004372
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
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.