SCS-C004824

emerixanthone A

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Emericella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Emericella Species NA

South China Sea

DOI: 10.3390/md1206319 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.9 Da

Threshold ≤ 500

ALogP

4.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H27ClO6

Molecular Weight:

458.9380 Da

SMILES:

C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)Cl)ccc(O)c4c(=O)c3c2[C@@H]1O

InChIKey:

                        ZBWJGCYJNCJUFS-DAESXHAQSA-N
                        
                    

InChI:

InChI=1S/C25H27ClO6/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)29)22(30)18-15(27)7-6-13(24(18)32-16)9-17(28)25(4,5)26/h6-8,14,17,21,27-29H,1,9-10H2,2-5H3/t14-,17+,21-/m1/s1

Calculated Properties

ALogP:

4.499 lipophilicity

TPSA:

100.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004824

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24674

Biological Activity Data

No bioactivity data available for this compound.

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