SCS-C001101
pestalalactone
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
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
505.7 Da
Threshold ≤ 500
ALogP
6.09
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C21H19Cl3O8
Molecular Weight:
505.7340 Da
SMILES:
COC(=O)Oc1c(Cl)c(Cl)c(C)c(Cl)c1-c1c(O)c(CC=C(C)C)c(O)c(O)c1C(=O)O
InChIKey:
LQHTWYARHADFQG-UHFFFAOYSA-N
InChI:
InChI=1S/C21H19Cl3O8/c1-7(2)5-6-9-16(25)10(12(20(28)29)18(27)17(9)26)11-13(22)8(3)14(23)15(24)19(11)32-21(30)31-4/h5,25-27H,6H2,1-4H3,(H,28,29)
Calculated Properties
ALogP:
6.091 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2381 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001101
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.