SCS-C000284
chaetoglobosin K
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Cytochalasan 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
Chaetomium globosum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Sordariales
Family
Chaetomiaceae
Genus
Chaetomium
Species
Chaetomium globosum
South China Sea
DOI:
10.1021/jf60227a011
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
556.7 Da
Threshold ≤ 500
ALogP
4.78
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C34H40N2O5
Molecular Weight:
556.7000 Da
SMILES:
CC[C@H]1[C@H]2[C@H]([C@@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C
InChIKey:
RSYKJHLWNMXRKZ-RVUXUPINSA-N
InChI:
InChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-18,20,23-24,28-31,35,39H,6,10H2,1-5H3,(H,36,40)/b12-9+,15-14+,19-16-/t18-,20-,23-,24-,28-,29-,30+,31-,33+,34+/m0/s1
Calculated Properties
ALogP:
4.784 lipophilicity
TPSA:
111.79 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
6
(2 aromatic)
Chiral Centers:
10
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000284
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Cytochalasan alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.