SCS-C005016
6,8-dimethoxy-1-methyl-2-(3-O-butyl) anthraquinone
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Fusarium sp.
(marine fungus #2489)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Nectriaceae
Genus
Fusarium
Species
NA
South China Sea
DOI:
10.3724/sp.j.1095.2010.90377
· Chinese Journal of Applied Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.4 Da
Threshold ≤ 500
ALogP
3.31
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:
C21H20O5
Molecular Weight:
352.3860 Da
SMILES:
COc1cc(OC)c2c(c1)C(=O)c1ccc(CCC(C)=O)c(C)c1C2=O
InChIKey:
CBBLIDPAOOSLGK-UHFFFAOYSA-N
InChI:
InChI=1S/C21H20O5/c1-11(22)5-6-13-7-8-15-18(12(13)2)21(24)19-16(20(15)23)9-14(25-3)10-17(19)26-4/h7-10H,5-6H2,1-4H3
Calculated Properties
ALogP:
3.309 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005016
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.