SCS-C004939
dendrodolide K
Pathway: Polyketides
Superclass: Macrolides
Class: Macrolide lactones
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
Dendrodochium sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Dendrodochium
Species
NA
South China Sea
DOI:
10.1021/jo400861j
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.13
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H20O5
Molecular Weight:
244.2870 Da
SMILES:
C[C@@H]1C[C@@H](O)C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1
InChIKey:
IYYITHHIGWSWAF-KIQHMAAQSA-N
InChI:
InChI=1S/C12H20O5/c1-8-5-11(15)6-9(13)3-2-4-10(14)7-12(16)17-8/h2,4,8-11,13-15H,3,5-7H2,1H3/b4-2+/t8-,9+,10-,11-/m1/s1
Calculated Properties
ALogP:
0.131 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004939
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.