SCS-C003444
dichocetide C
Pathway: Shikimates and Phenylpropanoids
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
Aspergillus cejpii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus cejpii
Sanya Coral Reef
DOI:
10.3390/md16070229
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.4 Da
Threshold ≤ 500
ALogP
3.47
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H24O5
Molecular Weight:
344.4070 Da
SMILES:
COc1ccc(CCC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey:
YWMGNDNCKGBZRB-UHFFFAOYSA-N
InChI:
InChI=1S/C20H24O5/c1-22-17-9-6-14(7-10-17)5-8-16(21)11-15-12-18(23-2)20(25-4)19(13-15)24-3/h6-7,9-10,12-13H,5,8,11H2,1-4H3
Calculated Properties
ALogP:
3.465 lipophilicity
TPSA:
53.99 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003444
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
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.