SCS-C001098

eurobenzophenone B

Pathway: Polyketides Superclass: Aromatic polyketides Class: Benzophenones | Depsides

Chemical Structure

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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

436.4 Da

Threshold ≤ 500

ALogP

0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C20H20O11

Molecular Weight:

436.4000 Da

SMILES:

COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)c(C(=O)OC[C@H](O)CO)c1O

InChIKey:

                        WZYZAQUJHLHSOR-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C20H20O11/c1-8-3-12(24)16(17(26)14(8)20(29)31-7-10(23)6-21)18(27)15-11(19(28)30-2)4-9(22)5-13(15)25/h3-5,10,21-26H,6-7H2,1-2H3/t10-/m1/s1

Calculated Properties

ALogP:

0.345 lipophilicity

TPSA:

191.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001098

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Benzophenones Depsides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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