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SCS-C005662

5-acetyl-2-methoxy-1,4,6-trihydroxy-anthraquinone

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones
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Chemical Structure

Structure of 5-acetyl-2-methoxy-1,4,6-trihydroxy-anthraquinone
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Fusarium (NA)
Original source name: Fusarium|Fusarium sp.|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA
Guangzhou
DOI: 10.1080/14786410902836701  · Natural Product Research
Fusarium sp. (marine fungus #2489)
Original source name: Fusarium|Fusarium sp.|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA
Guangzhou
DOI: 10.1080/14786410902836701  · Natural Product Research
unidentified fungus (NA)
Original source name: Fusarium|Fusarium sp.|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
Guangzhou
DOI: 10.1080/14786410902836701  · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight
328.3 Da
Threshold ≤ 500
ALogP
1.79
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C17H12O7
Molecular Weight:
328.2760 Da
SMILES:
COc1cc(O)c2c(c1O)C(=O)c1ccc(O)c(C(C)=O)c1C2=O
InChIKey:
KHIDSVRMJAZIPI-UHFFFAOYSA-N
InChI:
InChI=1S/C17H12O7/c1-6(18)11-8(19)4-3-7-12(11)17(23)13-9(20)5-10(24-2)16(22)14(13)15(7)21/h3-5,19-20,22H,1-2H3
Calculated Properties
ALogP:
1.790 lipophilicity
TPSA:
121.13 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
2
Ring Count:
3 (2 aromatic)
Chiral Centers:
0
Fsp³:
0.1176 fraction sp³ carbon

Database Information

Compound ID:
SCS-C005662
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD19862

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged