SCS-C001100
pestalachloride A
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Isoindole alkaloids
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
Penicillium colombiensis
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium colombiensis
Beibu Gulf
DOI:
10.1016/j.bse.2020.104072
· Biochemical Systematics and Ecology
Drug-likeness (Lipinski Ro5)
Molecular Weight
438.3 Da
Threshold ≤ 500
ALogP
4.77
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:
C21H21Cl2NO5
Molecular Weight:
438.3000 Da
SMILES:
COc1c(Cl)c(C)c(Cl)c(O)c1C1NC(=O)c2c(O)cc(O)c(CC=C(C)C)c21
InChIKey:
IFONQCDBHMGEFN-UHFFFAOYSA-N
InChI:
InChI=1S/C21H21Cl2NO5/c1-8(2)5-6-10-11(25)7-12(26)14-13(10)18(24-21(14)28)15-19(27)16(22)9(3)17(23)20(15)29-4/h5,7,18,25-27H,6H2,1-4H3,(H,24,28)
Calculated Properties
ALogP:
4.769 lipophilicity
TPSA:
99.02 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001100
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.