SCS-C001097
eurobenzophenone A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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
(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
422.3 Da
Threshold ≤ 500
ALogP
0.26
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H18O11
Molecular Weight:
422.3000 Da
SMILES:
Cc1cc(O)c(C(=O)c2c(O)cc(O)cc2C(=O)O)c(O)c1C(=O)OC[C@H](O)CO
InChIKey:
BNNXQSFBNPMEGH-SECBINFHSA-N
InChI:
InChI=1S/C19H18O11/c1-7-2-11(23)15(16(25)13(7)19(29)30-6-9(22)5-20)17(26)14-10(18(27)28)3-8(21)4-12(14)24/h2-4,9,20-25H,5-6H2,1H3,(H,27,28)/t9-/m1/s1
Calculated Properties
ALogP:
0.257 lipophilicity
TPSA:
202.05 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
10
Rotatable Bonds:
7
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2105 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001097
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.