SCS-C001045
chartarutine C
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Isoindole 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
Stachybotrys chartarum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Stachybotrys
Species
Stachybotrys chartarum
Beibu Gulf
DOI:
10.1016/j.tet.2014.07.047
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
449.6 Da
Threshold ≤ 500
ALogP
4.78
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:
C23H31NO6S
Molecular Weight:
449.6000 Da
SMILES:
CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc2c(c1OS(=O)(=O)O)CNC2=O
InChIKey:
PLHZJNAKOHBVNR-GESPRJTDSA-N
InChI:
InChI=1S/C23H31NO6S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-21(25)13-19-20(14-24-23(19)26)22(18)30-31(27,28)29/h7,9,11,13,25H,5-6,8,10,12,14H2,1-4H3,(H,24,26)(H,27,28,29)/b16-9-,17-11-
Calculated Properties
ALogP:
4.779 lipophilicity
TPSA:
112.93 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
10
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4348 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001045
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Isoindole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.