SCS-C006035
1-methoxy-myrotheciol
Pathway: Polyketides
Glycoside
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
Myrothecium sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Myrothecium
Species
Myrothecium sp.
South China Sea
· 2130 m
DOI:
10.3390/md18120597
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.74
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O5
Molecular Weight:
252.2660 Da
SMILES:
COC1(C(=O)c2cc(O)c(C)c(O)c2)CCCO1
InChIKey:
VHDVGUOYVCBVJB-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16O5/c1-8-10(14)6-9(7-11(8)15)12(16)13(17-2)4-3-5-18-13/h6-7,14-15H,3-5H2,1-2H3
Calculated Properties
ALogP:
1.742 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4615 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006035
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.