SCS-C001150
euroxanthone B
Pathway: Polyketides
Superclass: Xanthones
Class: Methyl xanthones
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
Aspergillus europaeus WZXY-SX-4-1
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus europaeus
Beibu Gulf
DOI:
10.1016/j.fitote.2018.08.030
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
404.3 Da
Threshold ≤ 500
ALogP
0.87
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H16O10
Molecular Weight:
404.3270 Da
SMILES:
Cc1cc(C(=O)O)c2c(=O)c3c(O)cc(O)cc3oc2c1C(=O)OC[C@H](O)CO
InChIKey:
AHIRDCAQLDTLNK-SECBINFHSA-N
InChI:
InChI=1S/C19H16O10/c1-7-2-10(18(25)26)14-16(24)15-11(23)3-8(21)4-12(15)29-17(14)13(7)19(27)28-6-9(22)5-20/h2-4,9,20-23H,5-6H2,1H3,(H,25,26)/t9-/m1/s1
Calculated Properties
ALogP:
0.874 lipophilicity
TPSA:
174.73 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
3
(3 aromatic)
Chiral Centers:
1
Fsp³:
0.2105 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001150
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Xanthones
NPClassifier Class:
Methyl xanthones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.