SCS-C000285
chaetoglobosin L
Pathway: Polyketides
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
Chaetomium globosum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Sordariales
Family
Chaetomiaceae
Genus
Chaetomium
Species
Chaetomium globosum
South China Sea
DOI:
10.1002/hlca.19820650527
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
414.4 Da
Threshold ≤ 500
ALogP
4.38
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H26O7
Molecular Weight:
414.4000 Da
SMILES:
CC1=CC=C2/C=C/C(C)=C(/C)CC(C)C(=O)C(C(=O)O)C3(C)O/C(=C/1O2)C(O)=C3O
InChIKey:
PBKVAXUNUBEUPO-OSHWNDANSA-N
InChI:
InChI=1S/C23H26O7/c1-11-6-8-15-9-7-12(2)19(29-15)20-18(25)21(26)23(5,30-20)16(22(27)28)17(24)14(4)10-13(11)3/h6-9,14,16,25-26H,10H2,1-5H3,(H,27,28)/b8-6+,13-11-,20-19-
Calculated Properties
ALogP:
4.377 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.3913 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000285
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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.