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SCS-C004821

xanthone derivative

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones
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Chemical Structure

Structure of xanthone derivative
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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.
Download: SDF SMILES

Source Information

Phomopsis K38 + Alternaria sp. E33 (NA)
Original source name: Phomopsis|Phomopsis sp. K38 + Alternaria sp. E33|Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. (strain No. K38)|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA
South China Sea
DOI: 10.1007/s10600-011-9939-8  · Chemistry of Natural Compounds
Phomopsis sp. + Alternaria sp. K38 + Alternaria sp. E33 (NA)
Original source name: Phomopsis|Phomopsis sp. K38 + Alternaria sp. E33|Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. (strain No. K38)|unidentified fungus
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA
South China Sea
DOI: 10.1007/s10600-011-9939-8  · Chemistry of Natural Compounds
Unidentified fungi E33 + Unidentified fungi K38 (NA)
Original source name: Phomopsis|Phomopsis sp. K38 + Alternaria sp. E33|Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. (strain No. K38)|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-011-9939-8  · Chemistry of Natural Compounds
unidentified fungus K38 (NA)
Original source name: Phomopsis|Phomopsis sp. K38 + Alternaria sp. E33|Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. (strain No. K38)|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA
South China Sea
DOI: 10.1007/s10600-011-9939-8  · Chemistry of Natural Compounds
Unknown-fungus sp. K38 (NA)
Original source name: Phomopsis|Phomopsis sp. K38 + Alternaria sp. E33|Unidentified fungi E33 + Unidentified fungi K38|Unknown-fungus sp. (strain No. K38)|unidentified fungus
Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown-fungus Species NA
South China Sea
DOI: 10.1007/s10600-011-9939-8  · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight
284.3 Da
Threshold ≤ 500
ALogP
2.75
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C16H12O5
Molecular Weight:
284.2670 Da
SMILES:
COC(=O)c1cc(C)cc2oc3cccc(O)c3c(=O)c12
InChIKey:
ROAIVZJRBNAGQS-UHFFFAOYSA-N
InChI:
InChI=1S/C16H12O5/c1-8-6-9(16(19)20-2)13-12(7-8)21-11-5-3-4-10(17)14(11)15(13)18/h3-7,17H,1-2H3
Calculated Properties
ALogP:
2.747 lipophilicity
TPSA:
76.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3 (3 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon

Database Information

Compound ID:
SCS-C004821
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Xanthones
NPClassifier Class:
Methyl xanthones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD21020

Biological Activity Data

No bioactivity data available for this compound.

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Structure enlarged