SCS-C005038
Alternariol 4-methyl-10-acetyl ether
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
Alternaria alternata
(marine-derived fungus)
Original source name: Alternaria alternata|unidentified fungus
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
Alternaria alternata
South China Sea
DOI:
10.1007/s10600-008-9046-7
· Chemistry of Natural Compounds
unidentified fungus
(NA)
Original source name: Alternaria alternata|unidentified fungus
South China Sea
DOI:
10.1007/s10600-008-9046-7
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.3 Da
Threshold ≤ 500
ALogP
2.89
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H14O6
Molecular Weight:
314.2930 Da
SMILES:
COc1cc(O)c2c(=O)oc3cc(OC(C)=O)cc(C)c3c2c1
InChIKey:
LVYFGKPAJPVCMM-UHFFFAOYSA-N
InChI:
InChI=1S/C17H14O6/c1-8-4-11(22-9(2)18)7-14-15(8)12-5-10(21-3)6-13(19)16(12)17(20)23-14/h4-7,19H,1-3H3
Calculated Properties
ALogP:
2.894 lipophilicity
TPSA:
85.97 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
2
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005038
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.