SCS-C004144
chartarutine D
Pathway: Alkaloids | Terpenoids
Superclass: Pseudoalkaloids
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
448.6 Da
Threshold ≤ 500
ALogP
4.96
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H32N2O5S
Molecular Weight:
448.5850 Da
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1OS(=O)(=O)O)CNC2=N
InChIKey:
ZJFAMUUSIOWHLE-BTMZFSHUSA-N
InChI:
InChI=1S/C23H32N2O5S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-21(26)13-19-20(14-25-23(19)24)22(18)30-31(27,28)29/h7,9,11,13,26H,5-6,8,10,12,14H2,1-4H3,(H2,24,25)(H,27,28,29)/b16-9+,17-11+
Calculated Properties
ALogP:
4.964 lipophilicity
TPSA:
119.71 Ų polar surface area
H-Bond Donors:
4
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-C004144
NPClassifier Pathway:
Alkaloids
Terpenoids
NPClassifier Superclass:
Pseudoalkaloids
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.